3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C31H33F2N3O4S — CID 23526685

IUPAC3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H33F2N3O4S/c1-41-27-9-5-8-25(18-27)35-30(40)36(26-16-14-23(15-17-26)22-6-3-2-4-7-22)19-21-10-12-24(13-11-21)28(37)34-20-31(32,33)29(38)39/h5,8-18,22H,2-4,6-7,19-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)
InChIKeyRJYOIOXLZDFKGU-UHFFFAOYSA-N
MW581.69 g/mol
LogP7.14
Rot. Bonds10

About 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526685) has the molecular formula C31H33F2N3O4S and a molecular weight of 581.69 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526685
Molecular FormulaC31H33F2N3O4S
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC Name3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H33F2N3O4S/c1-41-27-9-5-8-25(18-27)35-30(40)36(26-16-14-23(15-17-26)22-6-3-2-4-7-22)19-21-10-12-24(13-11-21)28(37)34-20-31(32,33)29(38)39/h5,8-18,22H,2-4,6-7,19-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)
InChIKeyRJYOIOXLZDFKGU-UHFFFAOYSA-N
XLogP7.14
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid with MolForge

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Related Compounds

3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526560
3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526686
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526685) is 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is CSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is RJYOIOXLZDFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O4S/c1-41-27-9-5-8-25(18-27)35-30(40)36(26-16-14-23(15-17-26)22-6-3-2-4-7-22)19-21-10-12-24(13-11-21)28(37)34-20-31(32,33)29(38)39/h5,8-18,22H,2-4,6-7,19-20H2,1H3,(H,34,37)(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 581.69 g/mol, XLogP of 7.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).