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

C20H20F3N5O — CID 11539442

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cccnc1
InChIInChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-16-4-3-7-25-10-16)14(2)11-27(13)17-6-5-15(9-24)18(8-17)20(21,22)23/h3-8,10,13-14H,11-12H2,1-2H3,(H,26,29)/t13-,14+/m0/s1
InChIKeyVQNPFVQVYLDPTB-UONOGXRCSA-N
MW403.41 g/mol
LogP4.10
Rot. Bonds2

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

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide (PubChem CID 11539442) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide
PubChem CID11539442
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cccnc1
InChIInChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-16-4-3-7-25-10-16)14(2)11-27(13)17-6-5-15(9-24)18(8-17)20(21,22)23/h3-8,10,13-14H,11-12H2,1-2H3,(H,26,29)/t13-,14+/m0/s1
InChIKeyVQNPFVQVYLDPTB-UONOGXRCSA-N
XLogP4.10
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-pyridin-3-ylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide (CID 11539442) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide is C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cccnc1.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide?
The InChIKey is VQNPFVQVYLDPTB-UONOGXRCSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-16-4-3-7-25-10-16)14(2)11-27(13)17-6-5-15(9-24)18(8-17)20(21,22)23/h3-8,10,13-14H,11-12H2,1-2H3,(H,26,29)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-pyridin-3-ylpiperazine-1-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 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-pyridin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 11539442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).