4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

C25H29F3N2O3 — CID 71186415

IUPAC4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1CC(C)(C)CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29F3N2O3/c1-16(18-6-8-19(9-7-18)23(32)33)29-22(31)21-14-24(2,3)12-13-30(21)15-17-4-10-20(11-5-17)25(26,27)28/h4-11,16,21H,12-15H2,1-3H3,(H,29,31)(H,32,33)/t16-,21?/m0/s1
InChIKeyDMIPOXBUUILREB-BJQOMGFOSA-N
MW462.51 g/mol
LogP5.27
Rot. Bonds6

About 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 71186415) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID71186415
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1CC(C)(C)CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29F3N2O3/c1-16(18-6-8-19(9-7-18)23(32)33)29-22(31)21-14-24(2,3)12-13-30(21)15-17-4-10-20(11-5-17)25(26,27)28/h4-11,16,21H,12-15H2,1-3H3,(H,29,31)(H,32,33)/t16-,21?/m0/s1
InChIKeyDMIPOXBUUILREB-BJQOMGFOSA-N
XLogP5.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

Gsk-2879552
CID 66571643
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CID 25019309
(R)-Vorbipiprant
CID 133081958
Cr-6086
CID 71186236
Cyclohexyl benzamide derivative, 12
CID 25263221
N-[2-[[(3R)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402219
4-{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyloxymethyl}-benzoic acid
CID 10076806
2-({2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyl}-methyl)-benzoic acid
CID 10437728
SZX 0722-carboxylic acid
CID 139594704
3-(2-((4R,5R)-5-amino-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl)ethyl)benzoic acid
CID 16202788
4-({4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-1,4-Diazepan-1-Yl}carbonyl)benzoic Acid
CID 25021195
(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895824

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (CID 71186415) is 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)C1CC(C)(C)CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is DMIPOXBUUILREB-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-16(18-6-8-19(9-7-18)23(32)33)29-22(31)21-14-24(2,3)12-13-30(21)15-17-4-10-20(11-5-17)25(26,27)28/h4-11,16,21H,12-15H2,1-3H3,(H,29,31)(H,32,33)/t16-,21?/m0/s1.
What are the key properties of 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71186415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).