3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C27H32F3N3O5 — CID 18347005

IUPAC3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1C
InChIInChI=1S/C27H32F3N3O5/c1-17-3-10-22(15-18(17)2)33(26(37)32-21-8-11-23(12-9-21)38-27(28,29)30)16-19-4-6-20(7-5-19)25(36)31-14-13-24(34)35/h4-9,11-12,17-18,22H,3,10,13-16H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)
InChIKeyFSBFXQJVPSHBQP-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.65
Rot. Bonds9

About 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 18347005) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID18347005
Molecular FormulaC27H32F3N3O5
Molecular Weight535.56 g/mol
Exact Mass535.23
IUPAC Name3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1C
InChIInChI=1S/C27H32F3N3O5/c1-17-3-10-22(15-18(17)2)33(26(37)32-21-8-11-23(12-9-21)38-27(28,29)30)16-19-4-6-20(7-5-19)25(36)31-14-13-24(34)35/h4-9,11-12,17-18,22H,3,10,13-16H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)
InChIKeyFSBFXQJVPSHBQP-UHFFFAOYSA-N
XLogP5.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 18347005) is 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is CC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1C.
What is the InChIKey of 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is FSBFXQJVPSHBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-17-3-10-22(15-18(17)2)33(26(37)32-21-8-11-23(12-9-21)38-27(28,29)30)16-19-4-6-20(7-5-19)25(36)31-14-13-24(34)35/h4-9,11-12,17-18,22H,3,10,13-16H2,1-2H3,(H,31,36)(H,32,37)(H,34,35).
What are the key properties of 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 535.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 18347005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).