(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

C22H24F3N5O2 — CID 69107979

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cc(C)n1
InChIInChI=1S/C22H24F3N5O2/c1-13-7-17(8-20(27-13)32-4)28-21(31)30-12-14(2)29(11-15(30)3)18-6-5-16(10-26)19(9-18)22(23,24)25/h5-9,14-15H,11-12H2,1-4H3,(H,27,28,31)/t14-,15+/m0/s1
InChIKeyZKRDFIUOOQSWOF-LSDHHAIUSA-N
MW447.46 g/mol
LogP4.42
Rot. Bonds3

About (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 69107979) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID69107979
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cc(C)n1
InChIInChI=1S/C22H24F3N5O2/c1-13-7-17(8-20(27-13)32-4)28-21(31)30-12-14(2)29(11-15(30)3)18-6-5-16(10-26)19(9-18)22(23,24)25/h5-9,14-15H,11-12H2,1-4H3,(H,27,28,31)/t14-,15+/m0/s1
InChIKeyZKRDFIUOOQSWOF-LSDHHAIUSA-N
XLogP4.42
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (CID 69107979) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is COc1cc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cc(C)n1.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is ZKRDFIUOOQSWOF-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-13-7-17(8-20(27-13)32-4)28-21(31)30-12-14(2)29(11-15(30)3)18-6-5-16(10-26)19(9-18)22(23,24)25/h5-9,14-15H,11-12H2,1-4H3,(H,27,28,31)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 69107979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).