4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid

C23H26F3N3O3 — CID 175550593

IUPAC4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
SMILESCCNC(=O)N(C)[C@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26F3N3O3/c1-3-27-22(32)28(2)20-13-8-17(15-4-9-18(10-5-15)23(24,25)26)14-29(20)19-11-6-16(7-12-19)21(30)31/h4-7,9-12,17,20H,3,8,13-14H2,1-2H3,(H,27,32)(H,30,31)/t17?,20-/m1/s1
InChIKeyPNPWHAKAVFRNTM-UUSAFJCLSA-N
MW449.47 g/mol
LogP4.78
Rot. Bonds5

About 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid

4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid (PubChem CID 175550593) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
PubChem CID175550593
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
SMILESCCNC(=O)N(C)[C@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26F3N3O3/c1-3-27-22(32)28(2)20-13-8-17(15-4-9-18(10-5-15)23(24,25)26)14-29(20)19-11-6-16(7-12-19)21(30)31/h4-7,9-12,17,20H,3,8,13-14H2,1-2H3,(H,27,32)(H,30,31)/t17?,20-/m1/s1
InChIKeyPNPWHAKAVFRNTM-UUSAFJCLSA-N
XLogP4.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295368
4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295336
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
CID 156773944
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298324
1-(4-cyanophenyl)-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774157
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 146295365
4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
CID 146295342
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
(5S)-1-[4-[[(1R)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774061
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid (CID 175550593) is 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid is CCNC(=O)N(C)[C@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The InChIKey is PNPWHAKAVFRNTM-UUSAFJCLSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-3-27-22(32)28(2)20-13-8-17(15-4-9-18(10-5-15)23(24,25)26)14-29(20)19-11-6-16(7-12-19)21(30)31/h4-7,9-12,17,20H,3,8,13-14H2,1-2H3,(H,27,32)(H,30,31)/t17?,20-/m1/s1.
What are the key properties of 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid has a molecular weight of 449.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 175550593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).