2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C25H31F3N2O3 — CID 110167420

IUPAC2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C25H31F3N2O3/c1-2-3-7-14-24(32)15-16-30(17-22(24)33-21-8-5-4-6-9-21)18-23(31)29-20-12-10-19(11-13-20)25(26,27)28/h4-6,8-13,22,32H,2-3,7,14-18H2,1H3,(H,29,31)/t22-,24-/m0/s1
InChIKeyAAOPRQYTLRAXQW-UPVQGACJSA-N
MW464.53 g/mol
LogP5.11
Rot. Bonds9

About 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 110167420) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID110167420
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C25H31F3N2O3/c1-2-3-7-14-24(32)15-16-30(17-22(24)33-21-8-5-4-6-9-21)18-23(31)29-20-12-10-19(11-13-20)25(26,27)28/h4-6,8-13,22,32H,2-3,7,14-18H2,1H3,(H,29,31)/t22-,24-/m0/s1
InChIKeyAAOPRQYTLRAXQW-UPVQGACJSA-N
XLogP5.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 110167409
2-[(5R,6S)-6-phenylmethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 129455371
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
N-(2-ethylphenyl)-2-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]acetamide
CID 110162277
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
2-(4-aminopiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119907372
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
2-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171705156
2-(butylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108993089
N-(2-ethylphenyl)-2-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]acetamide
CID 110162273
N-(4-butoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3229501
2-[(5S,6R)-6-phenylmethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 129456681

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 110167420) is 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1Oc1ccccc1.
What is the InChIKey of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AAOPRQYTLRAXQW-UPVQGACJSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-2-3-7-14-24(32)15-16-30(17-22(24)33-21-8-5-4-6-9-21)18-23(31)29-20-12-10-19(11-13-20)25(26,27)28/h4-6,8-13,22,32H,2-3,7,14-18H2,1H3,(H,29,31)/t22-,24-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 464.53 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-hydroxy-4-pentyl-3-phenoxypiperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 110167420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).