(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H29F4N3O5 — CID 10282162

IUPAC(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H29F4N3O5/c32-24-14-23(31(33,34)35)15-25(16-24)37-30(43)38(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(40)36-17-27(39)29(41)42/h4,6-16,27,39H,1-3,5,17-18H2,(H,36,40)(H,37,43)(H,41,42)/t27-/m1/s1
InChIKeyYDAXDTSMRRYDQR-HHHXNRCGSA-N
MW599.58 g/mol
LogP6.22
Rot. Bonds9

About (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10282162) has the molecular formula C31H29F4N3O5 and a molecular weight of 599.58 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10282162
Molecular FormulaC31H29F4N3O5
Molecular Weight599.58 g/mol
Exact Mass599.20
IUPAC Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H29F4N3O5/c32-24-14-23(31(33,34)35)15-25(16-24)37-30(43)38(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(40)36-17-27(39)29(41)42/h4,6-16,27,39H,1-3,5,17-18H2,(H,36,40)(H,37,43)(H,41,42)/t27-/m1/s1
InChIKeyYDAXDTSMRRYDQR-HHHXNRCGSA-N
XLogP6.22
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic 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 (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10282162) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is YDAXDTSMRRYDQR-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H29F4N3O5/c32-24-14-23(31(33,34)35)15-25(16-24)37-30(43)38(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(40)36-17-27(39)29(41)42/h4,6-16,27,39H,1-3,5,17-18H2,(H,36,40)(H,37,43)(H,41,42)/t27-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 599.58 g/mol, XLogP of 6.22, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10282162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).