(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide

C17H23F3N2O2 — CID 99832587

IUPAC(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CCC[C@H](CO)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O2/c1-12(14-4-6-15(7-5-14)17(18,19)20)9-21-16(24)22-8-2-3-13(10-22)11-23/h4-7,12-13,23H,2-3,8-11H2,1H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyUTLFRBVWSCPIBF-STQMWFEESA-N
MW344.38 g/mol
LogP3.22
Rot. Bonds4

About (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide

(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide (PubChem CID 99832587) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide
PubChem CID99832587
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CCC[C@H](CO)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O2/c1-12(14-4-6-15(7-5-14)17(18,19)20)9-21-16(24)22-8-2-3-13(10-22)11-23/h4-7,12-13,23H,2-3,8-11H2,1H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyUTLFRBVWSCPIBF-STQMWFEESA-N
XLogP3.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95969197
3-(hydroxymethyl)-N-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide
CID 122150335
N-[1-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110901455
N-(2,2-diphenylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110895013
3-(hydroxymethyl)-N-[3-(4-methoxyphenyl)butyl]piperidine-1-carboxamide
CID 71868016
(3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide
CID 124856136
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119395730
(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96997784
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
(3S)-3-(hydroxymethyl)-N-[(2S)-2-(N-methylanilino)propyl]piperidine-1-carboxamide
CID 96545860
3-(hydroxymethyl)-N-(2-methyl-3-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 110900914
(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104591978

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide (CID 99832587) is (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide is C[C@@H](CNC(=O)N1CCC[C@H](CO)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide?
The InChIKey is UTLFRBVWSCPIBF-STQMWFEESA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-12(14-4-6-15(7-5-14)17(18,19)20)9-21-16(24)22-8-2-3-13(10-22)11-23/h4-7,12-13,23H,2-3,8-11H2,1H3,(H,21,24)/t12-,13-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide?
(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 99832587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).