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

C21H22F3N5O — CID 11575288

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C21H22F3N5O/c1-13-12-29(20(30)27-19-5-4-8-26-15(19)3)14(2)11-28(13)17-7-6-16(10-25)18(9-17)21(22,23)24/h4-9,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyYKQLINABFSSIOQ-UONOGXRCSA-N
MW417.44 g/mol
LogP4.41
Rot. Bonds2

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

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 11575288) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID11575288
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C21H22F3N5O/c1-13-12-29(20(30)27-19-5-4-8-26-15(19)3)14(2)11-28(13)17-7-6-16(10-25)18(9-17)21(22,23)24/h4-9,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyYKQLINABFSSIOQ-UONOGXRCSA-N
XLogP4.41
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.41
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-(2-methyl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide (CID 11575288) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide is Cc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is YKQLINABFSSIOQ-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-13-12-29(20(30)27-19-5-4-8-26-15(19)3)14(2)11-28(13)17-7-6-16(10-25)18(9-17)21(22,23)24/h4-9,13-14H,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-(2-methyl-3-pyridinyl)piperazine-1-carboxamide?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methyl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 4.41, 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-(2-methyl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 11575288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).