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

C21H19F3N6O — CID 11697622

IUPAC(2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C#N)nc1
InChIInChI=1S/C21H19F3N6O/c1-13-12-30(20(31)28-17-5-4-16(9-26)27-10-17)14(2)11-29(13)18-6-3-15(8-25)19(7-18)21(22,23)24/h3-7,10,13-14H,11-12H2,1-2H3,(H,28,31)/t13-,14+/m0/s1
InChIKeyLXGRLACDWXGBOS-UONOGXRCSA-N
MW428.42 g/mol
LogP3.97
Rot. Bonds2

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

(2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 11697622) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
PubChem CID11697622
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name(2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C#N)nc1
InChIInChI=1S/C21H19F3N6O/c1-13-12-30(20(31)28-17-5-4-16(9-26)27-10-17)14(2)11-29(13)18-6-3-15(8-25)19(7-18)21(22,23)24/h3-7,10,13-14H,11-12H2,1-2H3,(H,28,31)/t13-,14+/m0/s1
InChIKeyLXGRLACDWXGBOS-UONOGXRCSA-N
XLogP3.97
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Omecamtiv Mecarbil
CID 11689883
4-(4-cyano-3-(trifluoromethyl)phenyl)-2,5-dimethyl-N-(6-(trifluoromethyl)pyridin-3-yl)piperazine-1-carboxamide
CID 18753314
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide
CID 11155655
N-Arylpiperazine-1-carboxamide Derivative, 15
CID 11575794
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)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyridin-3-yl)piperazine-1-carboxamide
CID 11539442
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11539737
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11575288
(2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11661683
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6-acetylpyridin-3-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 11662271
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11668856

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (CID 11697622) is (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C#N)nc1.
What is the InChIKey of (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is LXGRLACDWXGBOS-UONOGXRCSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-13-12-30(20(31)28-17-5-4-16(9-26)27-10-17)14(2)11-29(13)18-6-3-15(8-25)19(7-18)21(22,23)24/h3-7,10,13-14H,11-12H2,1-2H3,(H,28,31)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(6-cyano-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 11697622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).