2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

C22H13F6N3O — CID 89310412

IUPAC2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESN#Cc1ccccc1C(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C22H13F6N3O/c23-21(24,25)15-9-7-13(8-10-15)18(19-17(22(26,27)28)6-3-11-30-19)31-20(32)16-5-2-1-4-14(16)12-29/h1-11,18H,(H,31,32)
InChIKeySFGIWQFQWGXULR-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.51
Rot. Bonds4

About 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 89310412) has the molecular formula C22H13F6N3O and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
PubChem CID89310412
Molecular FormulaC22H13F6N3O
Molecular Weight449.35 g/mol
Exact Mass449.10
IUPAC Name2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESN#Cc1ccccc1C(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C22H13F6N3O/c23-21(24,25)15-9-7-13(8-10-15)18(19-17(22(26,27)28)6-3-11-30-19)31-20(32)16-5-2-1-4-14(16)12-29/h1-11,18H,(H,31,32)
InChIKeySFGIWQFQWGXULR-UHFFFAOYSA-N
XLogP5.51
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The IUPAC name of 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 89310412) is 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The canonical SMILES for 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is N#Cc1ccccc1C(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The InChIKey is SFGIWQFQWGXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O/c23-21(24,25)15-9-7-13(8-10-15)18(19-17(22(26,27)28)6-3-11-30-19)31-20(32)16-5-2-1-4-14(16)12-29/h1-11,18H,(H,31,32).
What are the key properties of 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 449.35 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 89310412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).