3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C31H30F2N4O4 — CID 23526609

IUPAC3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESN#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H30F2N4O4/c32-31(33,29(39)40)20-35-28(38)25-11-9-21(10-12-25)19-37(30(41)36-26-8-4-5-22(17-26)18-34)27-15-13-24(14-16-27)23-6-2-1-3-7-23/h4-5,8-17,23H,1-3,6-7,19-20H2,(H,35,38)(H,36,41)(H,39,40)
InChIKeyKNDOMCFSLNBJRT-UHFFFAOYSA-N
MW560.60 g/mol
LogP6.29
Rot. Bonds9

About 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526609) has the molecular formula C31H30F2N4O4 and a molecular weight of 560.60 g/mol. Its IUPAC name is 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526609
Molecular FormulaC31H30F2N4O4
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESN#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H30F2N4O4/c32-31(33,29(39)40)20-35-28(38)25-11-9-21(10-12-25)19-37(30(41)36-26-8-4-5-22(17-26)18-34)27-15-13-24(14-16-27)23-6-2-1-3-7-23/h4-5,8-17,23H,1-3,6-7,19-20H2,(H,35,38)(H,36,41)(H,39,40)
InChIKeyKNDOMCFSLNBJRT-UHFFFAOYSA-N
XLogP6.29
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]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-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
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
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
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 158335800
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526609) is 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is N#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is KNDOMCFSLNBJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O4/c32-31(33,29(39)40)20-35-28(38)25-11-9-21(10-12-25)19-37(30(41)36-26-8-4-5-22(17-26)18-34)27-15-13-24(14-16-27)23-6-2-1-3-7-23/h4-5,8-17,23H,1-3,6-7,19-20H2,(H,35,38)(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 560.60 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).