3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C31H28F5N3O4S — CID 23526641

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H28F5N3O4S/c32-30(33,28(41)42)19-37-27(40)23-11-9-20(10-12-23)18-39(25-15-13-22(14-16-25)21-5-2-1-3-6-21)29(43)38-24-7-4-8-26(17-24)44-31(34,35)36/h4-5,7-17H,1-3,6,18-19H2,(H,37,40)(H,38,43)(H,41,42)
InChIKeyFTPIWXRMJWLZMY-UHFFFAOYSA-N
MW633.64 g/mol
LogP7.94
Rot. Bonds10

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526641) has the molecular formula C31H28F5N3O4S and a molecular weight of 633.64 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526641
Molecular FormulaC31H28F5N3O4S
Molecular Weight633.64 g/mol
Exact Mass633.17
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H28F5N3O4S/c32-30(33,28(41)42)19-37-27(40)23-11-9-20(10-12-23)18-39(25-15-13-22(14-16-25)21-5-2-1-3-6-21)29(43)38-24-7-4-8-26(17-24)44-31(34,35)36/h4-5,7-17H,1-3,6,18-19H2,(H,37,40)(H,38,43)(H,41,42)
InChIKeyFTPIWXRMJWLZMY-UHFFFAOYSA-N
XLogP7.94
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic 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-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526641) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is O=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is FTPIWXRMJWLZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N3O4S/c32-30(33,28(41)42)19-37-27(40)23-11-9-20(10-12-23)18-39(25-15-13-22(14-16-25)21-5-2-1-3-6-21)29(43)38-24-7-4-8-26(17-24)44-31(34,35)36/h4-5,7-17H,1-3,6,18-19H2,(H,37,40)(H,38,43)(H,41,42).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 633.64 g/mol, XLogP of 7.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).