4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid

C22H23F3N2O3 — CID 134491123

IUPAC4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(N[C@H]2C[C@@H](c3ccccc3)[C@@H](C)N(CC(F)(F)F)C2=O)c1
InChIInChI=1S/C22H23F3N2O3/c1-13-8-9-16(21(29)30)18(10-13)26-19-11-17(15-6-4-3-5-7-15)14(2)27(20(19)28)12-22(23,24)25/h3-10,14,17,19,26H,11-12H2,1-2H3,(H,29,30)/t14-,17-,19+/m1/s1
InChIKeyBEBXXYASWGDXIX-BJZITVGISA-N
MW420.43 g/mol
LogP4.44
Rot. Bonds5

About 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid

4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid (PubChem CID 134491123) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid
PubChem CID134491123
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(N[C@H]2C[C@@H](c3ccccc3)[C@@H](C)N(CC(F)(F)F)C2=O)c1
InChIInChI=1S/C22H23F3N2O3/c1-13-8-9-16(21(29)30)18(10-13)26-19-11-17(15-6-4-3-5-7-15)14(2)27(20(19)28)12-22(23,24)25/h3-10,14,17,19,26H,11-12H2,1-2H3,(H,29,30)/t14-,17-,19+/m1/s1
InChIKeyBEBXXYASWGDXIX-BJZITVGISA-N
XLogP4.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[({4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
CID 25138295
4-methyl-2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055288
N-Acetyl-4-[(carboxycarbonyl)(2-carboxyphenyl)amino]3-isopropyl-N-pentylphenylalaninamide
CID 10864326
2-[[2-(2-Acetyl-4,5-dimethylanilino)acetyl]amino]benzoic acid
CID 16221269
4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164611359
Benzoic acid, 4-(2-oxo-2-((1-(2-(1-piperidinyl)phenyl)butyl)amino)ethyl)-
CID 3021471
2-{[4-(2-(S)-Acetylamino-2-pentylcarbamoylethyl)-phenyl]oxalylamino}benzoic Acid
CID 11733586
2-{[4-(2-Acetylamino-2-pentylcarbamoylethyl)-2-piperidin-1-ylphenyl]oxalylamino}benzoic Acid
CID 11813772
Methyl 2-[[2-[4-[(4-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]benzoate
CID 651323
Dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 2998756
3-[2,2-Difluoro-4-({(S)-1-[(S)-3-methyl-2-(3-phenyl-propionylamino)-butyryl]-pyrrolidine-2-carbonyl}-amino)-3-oxo-5-phenyl-pentanoylamino]-benzoic acid
CID 10259109
5-Benzamido-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 16033129

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid?
The IUPAC name of 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid (CID 134491123) is 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid is Cc1ccc(C(=O)O)c(N[C@H]2C[C@@H](c3ccccc3)[C@@H](C)N(CC(F)(F)F)C2=O)c1.
What is the InChIKey of 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid?
The InChIKey is BEBXXYASWGDXIX-BJZITVGISA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-13-8-9-16(21(29)30)18(10-13)26-19-11-17(15-6-4-3-5-7-15)14(2)27(20(19)28)12-22(23,24)25/h3-10,14,17,19,26H,11-12H2,1-2H3,(H,29,30)/t14-,17-,19+/m1/s1.
What are the key properties of 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid?
4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid has a molecular weight of 420.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 134491123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).