N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C27H34F3N3O2 — CID 162370301

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34F3N3O2/c28-27(29,30)24-8-4-7-23(19-24)26(35)12-17-33(18-13-26)25(34)31-14-9-21-10-15-32(16-11-21)20-22-5-2-1-3-6-22/h1-8,19,21,35H,9-18,20H2,(H,31,34)
InChIKeyDNJWNYVUGWEQEA-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.00
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 162370301) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID162370301
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34F3N3O2/c28-27(29,30)24-8-4-7-23(19-24)26(35)12-17-33(18-13-26)25(34)31-14-9-21-10-15-32(16-11-21)20-22-5-2-1-3-6-22/h1-8,19,21,35H,9-18,20H2,(H,31,34)
InChIKeyDNJWNYVUGWEQEA-UHFFFAOYSA-N
XLogP5.00
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide
CID 6459805
US11078186, Example 160
CID 152852649
US11078186, Example 152
CID 153167910
US11078186, Example 141
CID 153313898
2-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-N-phenethyl-acetamide
CID 3228837
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 129105204
N-(4-Fluoro-benzyl)-2-[4-(4-fluoro-phenyl)-4-hydroxy-piperidin-1-yl]-acetamide
CID 646544
1-Benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
CID 56764253
1-(3-Phenylpropyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
CID 56764259
3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride
CID 162651909
N-benzyl-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride
CID 162667874
4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 2234329

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 162370301) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is DNJWNYVUGWEQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c28-27(29,30)24-8-4-7-23(19-24)26(35)12-17-33(18-13-26)25(34)31-14-9-21-10-15-32(16-11-21)20-22-5-2-1-3-6-22/h1-8,19,21,35H,9-18,20H2,(H,31,34).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 162370301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).