3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid

C127H132Cl2F13N5O15 — CID 159574577

IUPAC3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2cc3cc(C4(c5ccc(C(=O)NCCC(=O)O)cc5)CCC(C(F)(F)F)CC4)ccc3o2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3cc(Cl)c(OCC4CCCCC4)c(Cl)c3)CCC(C(F)(F)F)CC2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3ccc(N4CCCc5ccccc54)cc3)CCC(C(F)(F)F)CC2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3ccc(OCc4ccc(F)cc4)cc3)CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C35H36F3NO4.C32H33F3N2O3.C30H34Cl2F3NO4.C30H29F4NO4/c1-33(2,3)25-8-4-22(5-9-25)30-21-24-20-28(12-13-29(24)43-30)34(17-14-27(15-18-34)35(36,37)38)26-10-6-23(7-11-26)32(42)39-19-16-31(40)41;33-32(34,35)26-15-18-31(19-16-26,24-9-7-23(8-10-24)30(40)36-20-17-29(38)39)25-11-13-27(14-12-25)37-21-3-5-22-4-1-2-6-28(22)37;31-24-16-23(17-25(32)27(24)40-18-19-4-2-1-3-5-19)29(13-10-22(11-14-29)30(33,34)35)21-8-6-20(7-9-21)28(39)36-15-12-26(37)38;31-25-9-1-20(2-10-25)19-39-26-11-7-23(8-12-26)29(16-13-24(14-17-29)30(32,33)34)22-5-3-21(4-6-22)28(38)35-18-15-27(36)37/h4-13,20-21,27H,14-19H2,1-3H3,(H,39,42)(H,40,41);1-2,4,6-14,26H,3,5,15-21H2,(H,36,40)(H,38,39);6-9,16-17,19,22H,1-5,10-15,18H2,(H,36,39)(H,37,38);1-12,24H,13-19H2,(H,35,38)(H,36,37)
InChIKeyMIFWONJGLOXKBW-UHFFFAOYSA-N
MW2286.35 g/mol
LogP30.50
Rot. Bonds32

About 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid (PubChem CID 159574577) has the molecular formula C127H132Cl2F13N5O15 and a molecular weight of 2286.35 g/mol. Its IUPAC name is 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
PubChem CID159574577
Molecular FormulaC127H132Cl2F13N5O15
Molecular Weight2286.35 g/mol
Exact Mass2283.89
IUPAC Name3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2cc3cc(C4(c5ccc(C(=O)NCCC(=O)O)cc5)CCC(C(F)(F)F)CC4)ccc3o2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3cc(Cl)c(OCC4CCCCC4)c(Cl)c3)CCC(C(F)(F)F)CC2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3ccc(N4CCCc5ccccc54)cc3)CCC(C(F)(F)F)CC2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3ccc(OCc4ccc(F)cc4)cc3)CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C35H36F3NO4.C32H33F3N2O3.C30H34Cl2F3NO4.C30H29F4NO4/c1-33(2,3)25-8-4-22(5-9-25)30-21-24-20-28(12-13-29(24)43-30)34(17-14-27(15-18-34)35(36,37)38)26-10-6-23(7-11-26)32(42)39-19-16-31(40)41;33-32(34,35)26-15-18-31(19-16-26,24-9-7-23(8-10-24)30(40)36-20-17-29(38)39)25-11-13-27(14-12-25)37-21-3-5-22-4-1-2-6-28(22)37;31-24-16-23(17-25(32)27(24)40-18-19-4-2-1-3-5-19)29(13-10-22(11-14-29)30(33,34)35)21-8-6-20(7-9-21)28(39)36-15-12-26(37)38;31-25-9-1-20(2-10-25)19-39-26-11-7-23(8-12-26)29(16-13-24(14-17-29)30(32,33)34)22-5-3-21(4-6-22)28(38)35-18-15-27(36)37/h4-13,20-21,27H,14-19H2,1-3H3,(H,39,42)(H,40,41);1-2,4,6-14,26H,3,5,15-21H2,(H,36,40)(H,38,39);6-9,16-17,19,22H,1-5,10-15,18H2,(H,36,39)(H,37,38);1-12,24H,13-19H2,(H,35,38)(H,36,37)
InChIKeyMIFWONJGLOXKBW-UHFFFAOYSA-N
XLogP30.50
TPSA300.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002286.35
LogP ≤ 530.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid (CID 159574577) is 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(-c2cc3cc(C4(c5ccc(C(=O)NCCC(=O)O)cc5)CCC(C(F)(F)F)CC4)ccc3o2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3cc(Cl)c(OCC4CCCCC4)c(Cl)c3)CCC(C(F)(F)F)CC2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3ccc(N4CCCc5ccccc54)cc3)CCC(C(F)(F)F)CC2)cc1.O=C(O)CCNC(=O)c1ccc(C2(c3ccc(OCc4ccc(F)cc4)cc3)CCC(C(F)(F)F)CC2)cc1.
What is the InChIKey of 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
The InChIKey is MIFWONJGLOXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3NO4.C32H33F3N2O3.C30H34Cl2F3NO4.C30H29F4NO4/c1-33(2,3)25-8-4-22(5-9-25)30-21-24-20-28(12-13-29(24)43-30)34(17-14-27(15-18-34)35(36,37)38)26-10-6-23(7-11-26)32(42)39-19-16-31(40)41;33-32(34,35)26-15-18-31(19-16-26,24-9-7-23(8-10-24)30(40)36-20-17-29(38)39)25-11-13-27(14-12-25)37-21-3-5-22-4-1-2-6-28(22)37;31-24-16-23(17-25(32)27(24)40-18-19-4-2-1-3-5-19)29(13-10-22(11-14-29)30(33,34)35)21-8-6-20(7-9-21)28(39)36-15-12-26(37)38;31-25-9-1-20(2-10-25)19-39-26-11-7-23(8-12-26)29(16-13-24(14-17-29)30(32,33)34)22-5-3-21(4-6-22)28(38)35-18-15-27(36)37/h4-13,20-21,27H,14-19H2,1-3H3,(H,39,42)(H,40,41);1-2,4,6-14,26H,3,5,15-21H2,(H,36,40)(H,38,39);6-9,16-17,19,22H,1-5,10-15,18H2,(H,36,39)(H,37,38);1-12,24H,13-19H2,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid has a molecular weight of 2286.35 g/mol, XLogP of 30.50, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 159574577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).