3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid

C29H31F3N2O3S — CID 59529431

IUPAC3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H31F3N2O3S/c1-18-24(17-25(38-18)19-7-11-22(12-8-19)29(30,31)32)27(20-5-3-2-4-6-20)34-23-13-9-21(10-14-23)28(37)33-16-15-26(35)36/h7-14,17,20,27,34H,2-6,15-16H2,1H3,(H,33,37)(H,35,36)
InChIKeyKYCKYUJSGOJZTM-UHFFFAOYSA-N
MW544.64 g/mol
LogP7.68
Rot. Bonds9

About 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529431) has the molecular formula C29H31F3N2O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529431
Molecular FormulaC29H31F3N2O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC Name3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H31F3N2O3S/c1-18-24(17-25(38-18)19-7-11-22(12-8-19)29(30,31)32)27(20-5-3-2-4-6-20)34-23-13-9-21(10-14-23)28(37)33-16-15-26(35)36/h7-14,17,20,27,34H,2-6,15-16H2,1H3,(H,33,37)(H,35,36)
InChIKeyKYCKYUJSGOJZTM-UHFFFAOYSA-N
XLogP7.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529357
3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529526
3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid
CID 118072001
3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 66777133
3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid
CID 70870261
3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 68512171
3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
CID 59529481
3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 56835116
[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium
CID 163511584
3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529394
3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263848

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 59529431) is 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is KYCKYUJSGOJZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O3S/c1-18-24(17-25(38-18)19-7-11-22(12-8-19)29(30,31)32)27(20-5-3-2-4-6-20)34-23-13-9-21(10-14-23)28(37)33-16-15-26(35)36/h7-14,17,20,27,34H,2-6,15-16H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 544.64 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).