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

C30H30ClF2N3O4 — CID 23526604

IUPAC3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H30ClF2N3O4/c31-24-7-4-8-25(17-24)35-29(40)36(26-15-13-22(14-16-26)21-5-2-1-3-6-21)18-20-9-11-23(12-10-20)27(37)34-19-30(32,33)28(38)39/h4,7-17,21H,1-3,5-6,18-19H2,(H,34,37)(H,35,40)(H,38,39)
InChIKeyTUBVTOFIEIDDFT-UHFFFAOYSA-N
MW570.04 g/mol
LogP7.08
Rot. Bonds9

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

3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526604) has the molecular formula C30H30ClF2N3O4 and a molecular weight of 570.04 g/mol. Its IUPAC name is 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526604
Molecular FormulaC30H30ClF2N3O4
Molecular Weight570.04 g/mol
Exact Mass569.19
IUPAC Name3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H30ClF2N3O4/c31-24-7-4-8-25(17-24)35-29(40)36(26-15-13-22(14-16-26)21-5-2-1-3-6-21)18-20-9-11-23(12-10-20)27(37)34-19-30(32,33)28(38)39/h4,7-17,21H,1-3,5-6,18-19H2,(H,34,37)(H,35,40)(H,38,39)
InChIKeyTUBVTOFIEIDDFT-UHFFFAOYSA-N
XLogP7.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.04
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid with MolForge

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Related Compounds

3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
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
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
(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
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526604) is 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is O=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is TUBVTOFIEIDDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O4/c31-24-7-4-8-25(17-24)35-29(40)36(26-15-13-22(14-16-26)21-5-2-1-3-6-21)18-20-9-11-23(12-10-20)27(37)34-19-30(32,33)28(38)39/h4,7-17,21H,1-3,5-6,18-19H2,(H,34,37)(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 570.04 g/mol, XLogP of 7.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).