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

C20H21F3N6O — CID 11661683

IUPAC(2R,5S)-N-(6-amino-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(N)nc1
InChIInChI=1S/C20H21F3N6O/c1-12-11-29(19(30)27-15-4-6-18(25)26-9-15)13(2)10-28(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H2,25,26)(H,27,30)/t12-,13+/m0/s1
InChIKeyPWOHOJWLXMLZQL-QWHCGFSZSA-N
MW418.42 g/mol
LogP3.69
Rot. Bonds2

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

(2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 11661683) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
PubChem CID11661683
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name(2R,5S)-N-(6-amino-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(N)nc1
InChIInChI=1S/C20H21F3N6O/c1-12-11-29(19(30)27-15-4-6-18(25)26-9-15)13(2)10-28(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H2,25,26)(H,27,30)/t12-,13+/m0/s1
InChIKeyPWOHOJWLXMLZQL-QWHCGFSZSA-N
XLogP3.69
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (CID 11661683) is (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-(6-amino-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(N)nc1.
What is the InChIKey of (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is PWOHOJWLXMLZQL-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-12-11-29(19(30)27-15-4-6-18(25)26-9-15)13(2)10-28(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H2,25,26)(H,27,30)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(6-amino-3-pyridinyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 11661683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).