(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C18H18ClF3N4O — CID 10179015

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3N4O/c1-12-11-25(16-15(19)3-2-8-23-16)9-10-26(12)17(27)24-14-6-4-13(5-7-14)18(20,21)22/h2-8,12H,9-11H2,1H3,(H,24,27)/t12-/m1/s1
InChIKeyOAOZPIZFSRDMIO-GFCCVEGCSA-N
MW398.82 g/mol
LogP4.50
Rot. Bonds2

About (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10179015) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10179015
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3N4O/c1-12-11-25(16-15(19)3-2-8-23-16)9-10-26(12)17(27)24-14-6-4-13(5-7-14)18(20,21)22/h2-8,12H,9-11H2,1H3,(H,24,27)/t12-/m1/s1
InChIKeyOAOZPIZFSRDMIO-GFCCVEGCSA-N
XLogP4.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-Butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2H)-carboxamide
CID 9929425
(3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 25224408
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001133
VU0463841
CID 73755217
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
1-(3-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 836690
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
(2R,5S)-N-(6-chloropyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11532211
(2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11661683
Piperazine-1-carboxamide, 4
CID 2741409
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10179015) is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is OAOZPIZFSRDMIO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-12-11-25(16-15(19)3-2-8-23-16)9-10-26(12)17(27)24-14-6-4-13(5-7-14)18(20,21)22/h2-8,12H,9-11H2,1H3,(H,24,27)/t12-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 398.82 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10179015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).