4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid

C24H26F3N3O4 — CID 161254273

IUPAC4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid
SMILESNCC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26F3N3O4/c25-24(26,27)17-5-4-8-19(13-17)30(20(31)14-28)21(15-9-11-16(12-10-15)23(33)34)22(32)29-18-6-2-1-3-7-18/h4-5,8-13,18,21H,1-3,6-7,14,28H2,(H,29,32)(H,33,34)
InChIKeyVBRNDFJRRUGSJM-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.89
Rot. Bonds7

About 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid

4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid (PubChem CID 161254273) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid
PubChem CID161254273
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid
SMILESNCC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26F3N3O4/c25-24(26,27)17-5-4-8-19(13-17)30(20(31)14-28)21(15-9-11-16(12-10-15)23(33)34)22(32)29-18-6-2-1-3-7-18/h4-5,8-13,18,21H,1-3,6-7,14,28H2,(H,29,32)(H,33,34)
InChIKeyVBRNDFJRRUGSJM-UHFFFAOYSA-N
XLogP3.89
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25318490
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546045
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide
CID 3224106
N-[2-(cyclohexylamino)-1-(2,6-dichlorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241176
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192605
N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 1167436
5-(N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-5-oxopentanoic acid
CID 21156879
N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69005704

Frequently Asked Questions

What is the IUPAC name of 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid (CID 161254273) is 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid is NCC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid?
The InChIKey is VBRNDFJRRUGSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c25-24(26,27)17-5-4-8-19(13-17)30(20(31)14-28)21(15-9-11-16(12-10-15)23(33)34)22(32)29-18-6-2-1-3-7-18/h4-5,8-13,18,21H,1-3,6-7,14,28H2,(H,29,32)(H,33,34).
What are the key properties of 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid?
4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid has a molecular weight of 477.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 161254273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).