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

C24H28F3NO3 — CID 146295368

IUPAC4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
SMILESCCCCOC[C@@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28F3NO3/c1-2-3-14-31-16-22-13-8-19(17-4-9-20(10-5-17)24(25,26)27)15-28(22)21-11-6-18(7-12-21)23(29)30/h4-7,9-12,19,22H,2-3,8,13-16H2,1H3,(H,29,30)/t19?,22-/m0/s1
InChIKeyYSFGDYBTIRQLJJ-BPARTEKVSA-N
MW435.49 g/mol
LogP5.97
Rot. Bonds8

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

4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid (PubChem CID 146295368) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
PubChem CID146295368
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
SMILESCCCCOC[C@@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28F3NO3/c1-2-3-14-31-16-22-13-8-19(17-4-9-20(10-5-17)24(25,26)27)15-28(22)21-11-6-18(7-12-21)23(29)30/h4-7,9-12,19,22H,2-3,8,13-16H2,1H3,(H,29,30)/t19?,22-/m0/s1
InChIKeyYSFGDYBTIRQLJJ-BPARTEKVSA-N
XLogP5.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 175550593
4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
CID 146295342
2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 166644106

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid (CID 146295368) is 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid is CCCCOC[C@@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The InChIKey is YSFGDYBTIRQLJJ-BPARTEKVSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-2-3-14-31-16-22-13-8-19(17-4-9-20(10-5-17)24(25,26)27)15-28(22)21-11-6-18(7-12-21)23(29)30/h4-7,9-12,19,22H,2-3,8,13-16H2,1H3,(H,29,30)/t19?,22-/m0/s1.
What are the key properties of 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid has a molecular weight of 435.49 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 146295368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).