(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C13H16F3N3O2 — CID 104976383

IUPAC(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCN1
InChIInChI=1S/C13H16F3N3O2/c1-9-8-19(7-6-17-9)12(20)18-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,9,17H,6-8H2,1H3,(H,18,20)/t9-/m0/s1
InChIKeyCKRSHYHXERNXNH-VIFPVBQESA-N
MW303.28 g/mol
LogP2.41
Rot. Bonds2

About (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 104976383) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID104976383
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCN1
InChIInChI=1S/C13H16F3N3O2/c1-9-8-19(7-6-17-9)12(20)18-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,9,17H,6-8H2,1H3,(H,18,20)/t9-/m0/s1
InChIKeyCKRSHYHXERNXNH-VIFPVBQESA-N
XLogP2.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
(2S,6S)-2,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]morpholine-4-carboxamide
CID 51427241
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperazine-1-carboxamide
CID 95481288
(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
N-(4-bromo-3-fluorophenyl)-3-methylpiperazine-1-carboxamide;hydrochloride
CID 171854826

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 104976383) is (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is C[C@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCN1.
What is the InChIKey of (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is CKRSHYHXERNXNH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-9-8-19(7-6-17-9)12(20)18-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,9,17H,6-8H2,1H3,(H,18,20)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 104976383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).