4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C182H200F15N15O19 — CID 159451970

IUPAC4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCCOc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OC3CCCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(cc2-c2cc(C(C)C)ccc2C)OCCO3)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H44F3N3O4.C37H42F3N3O4.C36H38F3N3O5.2C35H38F3N3O3/c1-25(2)29-12-11-27(4)36(20-29)35-14-13-33(49-32-8-5-6-9-32)19-30(35)24-45(23-28-16-26(3)17-31(18-28)39(40,41)42)38-43-21-34(22-44-38)48-15-7-10-37(46)47;1-6-13-46-31-11-12-33(34-19-28(24(2)3)10-9-26(34)5)29(18-31)23-43(22-27-15-25(4)16-30(17-27)37(38,39)40)36-41-20-32(21-42-36)47-14-7-8-35(44)45;1-22(2)26-8-7-24(4)30(15-26)31-17-33-32(46-10-11-47-33)16-27(31)21-42(20-25-12-23(3)13-28(14-25)36(37,38)39)35-40-18-29(19-41-35)45-9-5-6-34(43)44;1-22(2)31-12-9-25(5)34(40-31)30-11-8-23(3)16-27(30)21-41(20-26-15-24(4)17-28(18-26)35(36,37)38)32-13-10-29(19-39-32)44-14-6-7-33(42)43;1-22(2)27-10-9-25(5)32(17-27)31-11-8-23(3)14-28(31)21-41(20-26-13-24(4)15-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43/h11-14,16-22,25,32H,5-10,15,23-24H2,1-4H3,(H,46,47);9-12,15-21,24H,6-8,13-14,22-23H2,1-5H3,(H,44,45);7-8,12-19,22H,5-6,9-11,20-21H2,1-4H3,(H,43,44);8-13,15-19,22H,6-7,14,20-21H2,1-5H3,(H,42,43);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43)
InChIKeyLTMKUKCWYKWCLR-UHFFFAOYSA-N
MW3186.66 g/mol
LogP44.26
Rot. Bonds65

About 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 159451970) has the molecular formula C182H200F15N15O19 and a molecular weight of 3186.66 g/mol. Its IUPAC name is 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID159451970
Molecular FormulaC182H200F15N15O19
Molecular Weight3186.66 g/mol
Exact Mass3184.49
IUPAC Name4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCCOc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OC3CCCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(cc2-c2cc(C(C)C)ccc2C)OCCO3)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H44F3N3O4.C37H42F3N3O4.C36H38F3N3O5.2C35H38F3N3O3/c1-25(2)29-12-11-27(4)36(20-29)35-14-13-33(49-32-8-5-6-9-32)19-30(35)24-45(23-28-16-26(3)17-31(18-28)39(40,41)42)38-43-21-34(22-44-38)48-15-7-10-37(46)47;1-6-13-46-31-11-12-33(34-19-28(24(2)3)10-9-26(34)5)29(18-31)23-43(22-27-15-25(4)16-30(17-27)37(38,39)40)36-41-20-32(21-42-36)47-14-7-8-35(44)45;1-22(2)26-8-7-24(4)30(15-26)31-17-33-32(46-10-11-47-33)16-27(31)21-42(20-25-12-23(3)13-28(14-25)36(37,38)39)35-40-18-29(19-41-35)45-9-5-6-34(43)44;1-22(2)31-12-9-25(5)34(40-31)30-11-8-23(3)16-27(30)21-41(20-26-15-24(4)17-28(18-26)35(36,37)38)32-13-10-29(19-39-32)44-14-6-7-33(42)43;1-22(2)27-10-9-25(5)32(17-27)31-11-8-23(3)14-28(31)21-41(20-26-13-24(4)15-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43/h11-14,16-22,25,32H,5-10,15,23-24H2,1-4H3,(H,46,47);9-12,15-21,24H,6-8,13-14,22-23H2,1-5H3,(H,44,45);7-8,12-19,22H,5-6,9-11,20-21H2,1-4H3,(H,43,44);8-13,15-19,22H,6-7,14,20-21H2,1-5H3,(H,42,43);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43)
InChIKeyLTMKUKCWYKWCLR-UHFFFAOYSA-N
XLogP44.26
TPSA414.67 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds65
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003186.66
LogP ≤ 544.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-ylpyridin-2-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641319
4-(2-{(3-Cyano-5-trifluoromethyl-benzyl)-[2-(6-isopropyl-3-methoxy-pyridin-2-yl)-4,5-dimethoxy-benzyl]-amino}-pyrimidin-5-yloxy)-butyric acid
CID 23641323
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641378
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-ylpyridin-2-yl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641430
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-ylpyridin-2-yl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641532
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxypyridin-2-yl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641582
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-prop-1-en-2-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641852
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxypyridin-2-yl]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23642018
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-ylpyridin-2-yl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23642020
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-ylpyridin-2-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23642081
Sodium;4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-ylpyridin-2-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
CID 23712691
4-[2-[[3-Cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 25216651

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 159451970) is 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCCOc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OC3CCCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(cc2-c2cc(C(C)C)ccc2C)OCCO3)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is LTMKUKCWYKWCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N3O4.C37H42F3N3O4.C36H38F3N3O5.2C35H38F3N3O3/c1-25(2)29-12-11-27(4)36(20-29)35-14-13-33(49-32-8-5-6-9-32)19-30(35)24-45(23-28-16-26(3)17-31(18-28)39(40,41)42)38-43-21-34(22-44-38)48-15-7-10-37(46)47;1-6-13-46-31-11-12-33(34-19-28(24(2)3)10-9-26(34)5)29(18-31)23-43(22-27-15-25(4)16-30(17-27)37(38,39)40)36-41-20-32(21-42-36)47-14-7-8-35(44)45;1-22(2)26-8-7-24(4)30(15-26)31-17-33-32(46-10-11-47-33)16-27(31)21-42(20-25-12-23(3)13-28(14-25)36(37,38)39)35-40-18-29(19-41-35)45-9-5-6-34(43)44;1-22(2)31-12-9-25(5)34(40-31)30-11-8-23(3)16-27(30)21-41(20-26-15-24(4)17-28(18-26)35(36,37)38)32-13-10-29(19-39-32)44-14-6-7-33(42)43;1-22(2)27-10-9-25(5)32(17-27)31-11-8-23(3)14-28(31)21-41(20-26-13-24(4)15-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43/h11-14,16-22,25,32H,5-10,15,23-24H2,1-4H3,(H,46,47);9-12,15-21,24H,6-8,13-14,22-23H2,1-5H3,(H,44,45);7-8,12-19,22H,5-6,9-11,20-21H2,1-4H3,(H,43,44);8-13,15-19,22H,6-7,14,20-21H2,1-5H3,(H,42,43);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43).
What are the key properties of 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 3186.66 g/mol, XLogP of 44.26, 65 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-cyclopentyloxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[6-(2-methyl-5-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 159451970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).