(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide

C19H19F3N6O — CID 11689938

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cncnc1
InChIInChI=1S/C19H19F3N6O/c1-12-10-28(18(29)26-15-7-24-11-25-8-15)13(2)9-27(12)16-4-3-14(6-23)17(5-16)19(20,21)22/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,29)/t12-,13+/m0/s1
InChIKeyKVLPLXQWPNHMAG-QWHCGFSZSA-N
MW404.40 g/mol
LogP3.50
Rot. Bonds2

About (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide (PubChem CID 11689938) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide
PubChem CID11689938
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cncnc1
InChIInChI=1S/C19H19F3N6O/c1-12-10-28(18(29)26-15-7-24-11-25-8-15)13(2)9-27(12)16-4-3-14(6-23)17(5-16)19(20,21)22/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,29)/t12-,13+/m0/s1
InChIKeyKVLPLXQWPNHMAG-QWHCGFSZSA-N
XLogP3.50
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.50
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-pyrimidin-5-ylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide (CID 11689938) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide is C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cncnc1.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide?
The InChIKey is KVLPLXQWPNHMAG-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-12-10-28(18(29)26-15-7-24-11-25-8-15)13(2)9-27(12)16-4-3-14(6-23)17(5-16)19(20,21)22/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,29)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyrimidin-5-ylpiperazine-1-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.50, 2 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-pyrimidin-5-ylpiperazine-1-carboxamide is sourced from PubChem (CID 11689938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).