(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide

C20H20F3N5O2 — CID 11633120

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(=O)[nH]c1
InChIInChI=1S/C20H20F3N5O2/c1-12-11-28(19(30)26-15-4-6-18(29)25-9-15)13(2)10-27(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H,25,29)(H,26,30)/t12-,13+/m0/s1
InChIKeyCLXUTDPLOGZKKF-QWHCGFSZSA-N
MW419.41 g/mol
LogP3.40
Rot. Bonds2

About (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide (PubChem CID 11633120) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide
PubChem CID11633120
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(=O)[nH]c1
InChIInChI=1S/C20H20F3N5O2/c1-12-11-28(19(30)26-15-4-6-18(29)25-9-15)13(2)10-27(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H,25,29)(H,26,30)/t12-,13+/m0/s1
InChIKeyCLXUTDPLOGZKKF-QWHCGFSZSA-N
XLogP3.40
TPSA92.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide (CID 11633120) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide is C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(=O)[nH]c1.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide?
The InChIKey is CLXUTDPLOGZKKF-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-12-11-28(19(30)26-15-4-6-18(29)25-9-15)13(2)10-27(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H,25,29)(H,26,30)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-oxo-1H-pyridin-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 11633120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).