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

C22H23F4NO3 — CID 146295336

IUPAC4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)CC[C@H]2COCCF)cc1
InChIInChI=1S/C22H23F4NO3/c23-11-12-30-14-20-10-5-17(15-1-6-18(7-2-15)22(24,25)26)13-27(20)19-8-3-16(4-9-19)21(28)29/h1-4,6-9,17,20H,5,10-14H2,(H,28,29)/t17?,20-/m0/s1
InChIKeyAIAPKOPDTCLVGY-OZBJMMHXSA-N
MW425.42 g/mol
LogP5.14
Rot. Bonds7

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

4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid (PubChem CID 146295336) has the molecular formula C22H23F4NO3 and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
PubChem CID146295336
Molecular FormulaC22H23F4NO3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)CC[C@H]2COCCF)cc1
InChIInChI=1S/C22H23F4NO3/c23-11-12-30-14-20-10-5-17(15-1-6-18(7-2-15)22(24,25)26)13-27(20)19-8-3-16(4-9-19)21(28)29/h1-4,6-9,17,20H,5,10-14H2,(H,28,29)/t17?,20-/m0/s1
InChIKeyAIAPKOPDTCLVGY-OZBJMMHXSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.14
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-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295368
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
CID 156773944
4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
CID 146295342
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298610
2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223
4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 175550593
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
(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-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid (CID 146295336) is 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)CC[C@H]2COCCF)cc1.
What is the InChIKey of 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
The InChIKey is AIAPKOPDTCLVGY-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H23F4NO3/c23-11-12-30-14-20-10-5-17(15-1-6-18(7-2-15)22(24,25)26)13-27(20)19-8-3-16(4-9-19)21(28)29/h1-4,6-9,17,20H,5,10-14H2,(H,28,29)/t17?,20-/m0/s1.
What are the key properties of 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid?
4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid has a molecular weight of 425.42 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 146295336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).