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

C30H31ClFN3O4 — CID 20584839

IUPAC3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESO=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H31ClFN3O4/c31-24-7-4-8-25(17-24)34-30(39)35(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(36)33-18-27(32)29(37)38/h4,7-17,21,27H,1-3,5-6,18-19H2,(H,33,36)(H,34,39)(H,37,38)
InChIKeyBFMKVHNOSVXNIC-UHFFFAOYSA-N
MW552.05 g/mol
LogP6.78
Rot. Bonds9

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

3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584839) has the molecular formula C30H31ClFN3O4 and a molecular weight of 552.05 g/mol. Its IUPAC name is 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20584839
Molecular FormulaC30H31ClFN3O4
Molecular Weight552.05 g/mol
Exact Mass551.20
IUPAC Name3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESO=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H31ClFN3O4/c31-24-7-4-8-25(17-24)34-30(39)35(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(36)33-18-27(32)29(37)38/h4,7-17,21,27H,1-3,5-6,18-19H2,(H,33,36)(H,34,39)(H,37,38)
InChIKeyBFMKVHNOSVXNIC-UHFFFAOYSA-N
XLogP6.78
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584785
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584839) is 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is O=C(NCC(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-fluoropropanoic acid?
The InChIKey is BFMKVHNOSVXNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O4/c31-24-7-4-8-25(17-24)34-30(39)35(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(36)33-18-27(32)29(37)38/h4,7-17,21,27H,1-3,5-6,18-19H2,(H,33,36)(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 552.05 g/mol, XLogP of 6.78, 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-fluoropropanoic acid is sourced from PubChem (CID 20584839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).