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

C18H18ClF3N4O — CID 10294324

IUPAC(2S)-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-/m0/s1
InChIKeyOAOZPIZFSRDMIO-LBPRGKRZSA-N
MW398.82 g/mol
LogP4.50
Rot. Bonds2

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

(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10294324) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10294324
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name(2S)-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-/m0/s1
InChIKeyOAOZPIZFSRDMIO-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10294324) is (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-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 (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is OAOZPIZFSRDMIO-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
(2S)-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 (2S)-4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10294324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).