N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C16H19F3N4O — CID 75435513

IUPACN-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCc2cccc(C#N)c2)CCN1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-12-10-22(5-6-23(12)11-16(17,18)19)15(24)21-9-14-4-2-3-13(7-14)8-20/h2-4,7,12H,5-6,9-11H2,1H3,(H,21,24)
InChIKeyWCILUILJAFWTRF-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.34
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 75435513) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID75435513
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC NameN-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCc2cccc(C#N)c2)CCN1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-12-10-22(5-6-23(12)11-16(17,18)19)15(24)21-9-14-4-2-3-13(7-14)8-20/h2-4,7,12H,5-6,9-11H2,1H3,(H,21,24)
InChIKeyWCILUILJAFWTRF-UHFFFAOYSA-N
XLogP2.34
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Vestipitant
CID 9832383
N-benzyl-4-cyclopentylpiperazine-1-carboxamide
CID 40012125
3-[4-(5-Methyl-2-oxo-4-phenyl-2,3-dihydro-imidazol-1-yl)-piperidin-1-ylmethyl]-benzonitrile
CID 10248715
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
N-benzyl-4-ethylpiperazine-1-carboxamide
CID 858176
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9826304
(2R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138555
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138558
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
(S)-N-(3-(trifluoromethyl)benzyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418534
(2R,4S)-4-(2-aminoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 118753385

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 75435513) is N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC1CN(C(=O)NCc2cccc(C#N)c2)CCN1CC(F)(F)F.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is WCILUILJAFWTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-12-10-22(5-6-23(12)11-16(17,18)19)15(24)21-9-14-4-2-3-13(7-14)8-20/h2-4,7,12H,5-6,9-11H2,1H3,(H,21,24).
What are the key properties of N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 75435513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).