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

C21H22F3N5OS — CID 11698085

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIInChI=1S/C21H22F3N5OS/c1-13-12-29(20(30)27-16-5-7-19(31-3)26-10-16)14(2)11-28(13)17-6-4-15(9-25)18(8-17)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyUWPJPKZVJGAYBO-UONOGXRCSA-N
MW449.50 g/mol
LogP4.83
Rot. Bonds3

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

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 11698085) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID11698085
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIInChI=1S/C21H22F3N5OS/c1-13-12-29(20(30)27-16-5-7-19(31-3)26-10-16)14(2)11-28(13)17-6-4-15(9-25)18(8-17)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyUWPJPKZVJGAYBO-UONOGXRCSA-N
XLogP4.83
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.83
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]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide (CID 11698085) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide is CSc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is UWPJPKZVJGAYBO-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-13-12-29(20(30)27-16-5-7-19(31-3)26-10-16)14(2)11-28(13)17-6-4-15(9-25)18(8-17)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 4.83, 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]-2,5-dimethyl-N-(6-methylsulfanyl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 11698085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).