4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C187H204F15N13O18 — CID 158881195

IUPAC4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCOc1cc(CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2cc(C(C)C)ccc2C)cc1OCC.Cc1cc(CN(Cc2cc(C)c(C)cc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCc3ccccc3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2ccc(C)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C41H42F3N3O4.C38H44F3N3O5.C37H41F3N2O3.C36H39F3N2O3.C35H38F3N3O3/c1-27(2)32-13-12-29(4)38(21-32)37-15-14-35(51-26-30-9-6-5-7-10-30)20-33(37)25-47(24-31-17-28(3)18-34(19-31)41(42,43)44)40-45-22-36(23-46-40)50-16-8-11-39(48)49;1-7-47-34-18-29(33(19-35(34)48-8-2)32-17-28(24(3)4)12-11-26(32)6)23-44(22-27-14-25(5)15-30(16-27)38(39,40)41)37-42-20-31(21-43-37)49-13-9-10-36(45)46;1-23(2)29-10-9-25(4)33(19-29)34-17-27(6)26(5)16-30(34)22-42(21-28-14-24(3)15-31(18-28)37(38,39)40)35-12-11-32(20-41-35)45-13-7-8-36(43)44;1-23(2)28-10-9-26(5)33(19-28)32-12-8-24(3)16-29(32)22-41(21-27-15-25(4)17-30(18-27)36(37,38)39)34-13-11-31(20-40-34)44-14-6-7-35(42)43;1-22(2)27-11-9-25(5)31(17-27)32-15-23(3)8-10-28(32)21-41(20-26-13-24(4)14-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43/h5-7,9-10,12-15,17-23,27H,8,11,16,24-26H2,1-4H3,(H,48,49);11-12,14-21,24H,7-10,13,22-23H2,1-6H3,(H,45,46);9-12,14-20,23H,7-8,13,21-22H2,1-6H3,(H,43,44);8-13,15-20,23H,6-7,14,21-22H2,1-5H3,(H,42,43);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43)
InChIKeyJDAVRWDFUBGIJU-UHFFFAOYSA-N
MW3206.73 g/mol
LogP46.59
Rot. Bonds67

About 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 158881195) has the molecular formula C187H204F15N13O18 and a molecular weight of 3206.73 g/mol. Its IUPAC name is 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID158881195
Molecular FormulaC187H204F15N13O18
Molecular Weight3206.73 g/mol
Exact Mass3204.52
IUPAC Name4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCOc1cc(CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2cc(C(C)C)ccc2C)cc1OCC.Cc1cc(CN(Cc2cc(C)c(C)cc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCc3ccccc3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2ccc(C)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C41H42F3N3O4.C38H44F3N3O5.C37H41F3N2O3.C36H39F3N2O3.C35H38F3N3O3/c1-27(2)32-13-12-29(4)38(21-32)37-15-14-35(51-26-30-9-6-5-7-10-30)20-33(37)25-47(24-31-17-28(3)18-34(19-31)41(42,43)44)40-45-22-36(23-46-40)50-16-8-11-39(48)49;1-7-47-34-18-29(33(19-35(34)48-8-2)32-17-28(24(3)4)12-11-26(32)6)23-44(22-27-14-25(5)15-30(16-27)38(39,40)41)37-42-20-31(21-43-37)49-13-9-10-36(45)46;1-23(2)29-10-9-25(4)33(19-29)34-17-27(6)26(5)16-30(34)22-42(21-28-14-24(3)15-31(18-28)37(38,39)40)35-12-11-32(20-41-35)45-13-7-8-36(43)44;1-23(2)28-10-9-26(5)33(19-28)32-12-8-24(3)16-29(32)22-41(21-27-15-25(4)17-30(18-27)36(37,38)39)34-13-11-31(20-40-34)44-14-6-7-35(42)43;1-22(2)27-11-9-25(5)31(17-27)32-15-23(3)8-10-28(32)21-41(20-26-13-24(4)14-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43/h5-7,9-10,12-15,17-23,27H,8,11,16,24-26H2,1-4H3,(H,48,49);11-12,14-21,24H,7-10,13,22-23H2,1-6H3,(H,45,46);9-12,14-20,23H,7-8,13,21-22H2,1-6H3,(H,43,44);8-13,15-20,23H,6-7,14,21-22H2,1-5H3,(H,42,43);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43)
InChIKeyJDAVRWDFUBGIJU-UHFFFAOYSA-N
XLogP46.59
TPSA379.66 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds67
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003206.73
LogP ≤ 546.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Related Compounds

4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 16678134
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641317
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-Cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641370
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-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641429
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-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641474
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641476
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641528
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641530

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 158881195) is 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1cc(CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2cc(C(C)C)ccc2C)cc1OCC.Cc1cc(CN(Cc2cc(C)c(C)cc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCc3ccccc3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2ccc(C)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is JDAVRWDFUBGIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N3O4.C38H44F3N3O5.C37H41F3N2O3.C36H39F3N2O3.C35H38F3N3O3/c1-27(2)32-13-12-29(4)38(21-32)37-15-14-35(51-26-30-9-6-5-7-10-30)20-33(37)25-47(24-31-17-28(3)18-34(19-31)41(42,43)44)40-45-22-36(23-46-40)50-16-8-11-39(48)49;1-7-47-34-18-29(33(19-35(34)48-8-2)32-17-28(24(3)4)12-11-26(32)6)23-44(22-27-14-25(5)15-30(16-27)38(39,40)41)37-42-20-31(21-43-37)49-13-9-10-36(45)46;1-23(2)29-10-9-25(4)33(19-29)34-17-27(6)26(5)16-30(34)22-42(21-28-14-24(3)15-31(18-28)37(38,39)40)35-12-11-32(20-41-35)45-13-7-8-36(43)44;1-23(2)28-10-9-26(5)33(19-28)32-12-8-24(3)16-29(32)22-41(21-27-15-25(4)17-30(18-27)36(37,38)39)34-13-11-31(20-40-34)44-14-6-7-35(42)43;1-22(2)27-11-9-25(5)31(17-27)32-15-23(3)8-10-28(32)21-41(20-26-13-24(4)14-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43/h5-7,9-10,12-15,17-23,27H,8,11,16,24-26H2,1-4H3,(H,48,49);11-12,14-21,24H,7-10,13,22-23H2,1-6H3,(H,45,46);9-12,14-20,23H,7-8,13,21-22H2,1-6H3,(H,43,44);8-13,15-20,23H,6-7,14,21-22H2,1-5H3,(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-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 3206.73 g/mol, XLogP of 46.59, 67 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4,5-diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 158881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).