4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

C21H19F6N5O — CID 18753314

IUPAC4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESCC1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)
InChIKeyJKMJQRRLCJXPOK-UHFFFAOYSA-N
MW471.41 g/mol
LogP5.12
Rot. Bonds2

About 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 18753314) has the molecular formula C21H19F6N5O and a molecular weight of 471.41 g/mol. Its IUPAC name is 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
PubChem CID18753314
Molecular FormulaC21H19F6N5O
Molecular Weight471.41 g/mol
Exact Mass471.15
IUPAC Name4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESCC1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)
InChIKeyJKMJQRRLCJXPOK-UHFFFAOYSA-N
XLogP5.12
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (CID 18753314) is 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is CC1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is JKMJQRRLCJXPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33).
What are the key properties of 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 471.41 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 18753314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).