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

C18H17ClF4N4O — CID 10136693

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H17ClF4N4O/c1-11-10-26(16-13(19)3-2-6-24-16)7-8-27(11)17(28)25-15-5-4-12(9-14(15)20)18(21,22)23/h2-6,9,11H,7-8,10H2,1H3,(H,25,28)/t11-/m1/s1
InChIKeyQUCGVNZNACGDKA-LLVKDONJSA-N
MW416.81 g/mol
LogP4.64
Rot. Bonds2

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

(2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 10136693) has the molecular formula C18H17ClF4N4O and a molecular weight of 416.81 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
PubChem CID10136693
Molecular FormulaC18H17ClF4N4O
Molecular Weight416.81 g/mol
Exact Mass416.10
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H17ClF4N4O/c1-11-10-26(16-13(19)3-2-6-24-16)7-8-27(11)17(28)25-15-5-4-12(9-14(15)20)18(21,22)23/h2-6,9,11H,7-8,10H2,1H3,(H,25,28)/t11-/m1/s1
InChIKeyQUCGVNZNACGDKA-LLVKDONJSA-N
XLogP4.64
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide (CID 10136693) is (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is QUCGVNZNACGDKA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClF4N4O/c1-11-10-26(16-13(19)3-2-6-24-16)7-8-27(11)17(28)25-15-5-4-12(9-14(15)20)18(21,22)23/h2-6,9,11H,7-8,10H2,1H3,(H,25,28)/t11-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 416.81 g/mol, XLogP of 4.64, 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)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10136693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).