4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C173H184F15N17O20 — CID 123579583

IUPAC4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCC(=O)Cc1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOc1ccc(C(C)C)nc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.CNC(=O)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(CO)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H40F3N3O4.C35H39F3N4O4.C35H36F3N3O4.C34H35F3N4O4.C33H34F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44;1-6-45-31-12-11-30(22(2)3)41-33(31)29-10-9-23(4)15-26(29)21-42(20-25-14-24(5)16-27(17-25)35(36,37)38)34-39-18-28(19-40-34)46-13-7-8-32(43)44;1-22-7-10-31(32-17-26(15-25(4)42)9-8-24(32)3)28(13-22)21-41(20-27-12-23(2)14-29(16-27)35(36,37)38)34-39-18-30(19-40-34)45-11-5-6-33(43)44;1-21-7-10-29(30-16-25(32(44)38-4)9-8-23(30)3)26(13-21)20-41(19-24-12-22(2)14-27(15-24)34(35,36)37)33-39-17-28(18-40-33)45-11-5-6-31(42)43;1-21-6-9-29(30-15-24(20-40)8-7-23(30)3)26(12-21)19-39(18-25-11-22(2)13-27(14-25)33(34,35)36)32-37-16-28(17-38-32)43-10-4-5-31(41)42/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44);9-12,14-19,22H,6-8,13,20-21H2,1-5H3,(H,43,44);7-10,12-14,16-19H,5-6,11,15,20-21H2,1-4H3,(H,43,44);7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,38,44)(H,42,43);6-9,11-17,40H,4-5,10,18-20H2,1-3H3,(H,41,42)
InChIKeyKUVYGINMJVMXQC-UHFFFAOYSA-N
MW3106.44 g/mol
LogP38.38
Rot. Bonds65

About 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 123579583) has the molecular formula C173H184F15N17O20 and a molecular weight of 3106.44 g/mol. Its IUPAC name is 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID123579583
Molecular FormulaC173H184F15N17O20
Molecular Weight3106.44 g/mol
Exact Mass3104.37
IUPAC Name4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCC(=O)Cc1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOc1ccc(C(C)C)nc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.CNC(=O)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(CO)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H40F3N3O4.C35H39F3N4O4.C35H36F3N3O4.C34H35F3N4O4.C33H34F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44;1-6-45-31-12-11-30(22(2)3)41-33(31)29-10-9-23(4)15-26(29)21-42(20-25-14-24(5)16-27(17-25)35(36,37)38)34-39-18-28(19-40-34)46-13-7-8-32(43)44;1-22-7-10-31(32-17-26(15-25(4)42)9-8-24(32)3)28(13-22)21-41(20-27-12-23(2)14-29(16-27)35(36,37)38)34-39-18-30(19-40-34)45-11-5-6-33(43)44;1-21-7-10-29(30-16-25(32(44)38-4)9-8-23(30)3)26(13-21)20-41(19-24-12-22(2)14-27(15-24)34(35,36)37)33-39-17-28(18-40-33)45-11-5-6-31(42)43;1-21-6-9-29(30-15-24(20-40)8-7-23(30)3)26(12-21)19-39(18-25-11-22(2)13-27(14-25)33(34,35)36)32-37-16-28(17-38-32)43-10-4-5-31(41)42/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44);9-12,14-19,22H,6-8,13,20-21H2,1-5H3,(H,43,44);7-10,12-14,16-19H,5-6,11,15,20-21H2,1-4H3,(H,43,44);7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,38,44)(H,42,43);6-9,11-17,40H,4-5,10,18-20H2,1-3H3,(H,41,42)
InChIKeyKUVYGINMJVMXQC-UHFFFAOYSA-N
XLogP38.38
TPSA475.50 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds65
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003106.44
LogP ≤ 538.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]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-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641941
4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641942
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641378
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
CID 70641989
4-[2-[[2-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641938
4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641945
4-[2-[[2-(2-ethoxy-5-methylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641902
4-[2-[[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641919
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641692
4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 159885682
5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid
CID 70646370
sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride
CID 172998455

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 123579583) is 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CC(=O)Cc1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOc1ccc(C(C)C)nc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.CNC(=O)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(CO)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is KUVYGINMJVMXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N3O4.C35H39F3N4O4.C35H36F3N3O4.C34H35F3N4O4.C33H34F3N3O4/c1-6-45-26(5)28-11-10-25(4)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44;1-6-45-31-12-11-30(22(2)3)41-33(31)29-10-9-23(4)15-26(29)21-42(20-25-14-24(5)16-27(17-25)35(36,37)38)34-39-18-28(19-40-34)46-13-7-8-32(43)44;1-22-7-10-31(32-17-26(15-25(4)42)9-8-24(32)3)28(13-22)21-41(20-27-12-23(2)14-29(16-27)35(36,37)38)34-39-18-30(19-40-34)45-11-5-6-33(43)44;1-21-7-10-29(30-16-25(32(44)38-4)9-8-23(30)3)26(13-21)20-41(19-24-12-22(2)14-27(15-24)34(35,36)37)33-39-17-28(18-40-33)45-11-5-6-31(42)43;1-21-6-9-29(30-15-24(20-40)8-7-23(30)3)26(12-21)19-39(18-25-11-22(2)13-27(14-25)33(34,35)36)32-37-16-28(17-38-32)43-10-4-5-31(41)42/h9-12,14-20,26H,6-8,13,21-22H2,1-5H3,(H,43,44);9-12,14-19,22H,6-8,13,20-21H2,1-5H3,(H,43,44);7-10,12-14,16-19H,5-6,11,15,20-21H2,1-4H3,(H,43,44);7-10,12-18H,5-6,11,19-20H2,1-4H3,(H,38,44)(H,42,43);6-9,11-17,40H,4-5,10,18-20H2,1-3H3,(H,41,42).
What are the key properties of 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 3106.44 g/mol, XLogP of 38.38, 65 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[5-(1-ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 123579583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).