6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide

C23H20F3N3O — CID 118255633

IUPAC6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)CCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)17-8-10-18(11-9-17)29-13-2-1-4-16-14-15(7-12-21(16)29)19-5-3-6-20(28-19)22(27)30/h3,5-12,14H,1-2,4,13H2,(H2,27,30)
InChIKeyKZZZKGXBDZVESM-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.34
Rot. Bonds3

About 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide

6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide (PubChem CID 118255633) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide
PubChem CID118255633
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)CCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)17-8-10-18(11-9-17)29-13-2-1-4-16-14-15(7-12-21(16)29)19-5-3-6-20(28-19)22(27)30/h3,5-12,14H,1-2,4,13H2,(H2,27,30)
InChIKeyKZZZKGXBDZVESM-UHFFFAOYSA-N
XLogP5.34
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide (CID 118255633) is 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc3c(c2)CCCCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide?
The InChIKey is KZZZKGXBDZVESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c24-23(25,26)17-8-10-18(11-9-17)29-13-2-1-4-16-14-15(7-12-21(16)29)19-5-3-6-20(28-19)22(27)30/h3,5-12,14H,1-2,4,13H2,(H2,27,30).
What are the key properties of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide?
6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118255633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).