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

C30H29F2N3O4S — CID 67489166

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(S)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29F2N3O4S/c31-30(32,28(37)38)19-33-27(36)23-8-6-20(7-9-23)18-35(29(39)34-24-12-16-26(40)17-13-24)25-14-10-22(11-15-25)21-4-2-1-3-5-21/h4,6-17,40H,1-3,5,18-19H2,(H,33,36)(H,34,39)(H,37,38)
InChIKeySCQHLVMLRLWTIW-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.62
Rot. Bonds9

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 67489166) has the molecular formula C30H29F2N3O4S and a molecular weight of 565.64 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID67489166
Molecular FormulaC30H29F2N3O4S
Molecular Weight565.64 g/mol
Exact Mass565.18
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(S)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29F2N3O4S/c31-30(32,28(37)38)19-33-27(36)23-8-6-20(7-9-23)18-35(29(39)34-24-12-16-26(40)17-13-24)25-14-10-22(11-15-25)21-4-2-1-3-5-21/h4,6-17,40H,1-3,5,18-19H2,(H,33,36)(H,34,39)(H,37,38)
InChIKeySCQHLVMLRLWTIW-UHFFFAOYSA-N
XLogP6.62
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 67489166) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is O=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(S)cc2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is SCQHLVMLRLWTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4S/c31-30(32,28(37)38)19-33-27(36)23-8-6-20(7-9-23)18-35(29(39)34-24-12-16-26(40)17-13-24)25-14-10-22(11-15-25)21-4-2-1-3-5-21/h4,6-17,40H,1-3,5,18-19H2,(H,33,36)(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 565.64 g/mol, XLogP of 6.62, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 67489166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).