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

C22H19F3N4O — CID 118255663

IUPAC6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)CNCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)16-5-7-17(8-6-16)29-11-10-27-13-15-12-14(4-9-20(15)29)18-2-1-3-19(28-18)21(26)30/h1-9,12,27H,10-11,13H2,(H2,26,30)
InChIKeyYZMMKSQTJKVXCK-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.11
Rot. Bonds3

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

6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (PubChem CID 118255663) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
PubChem CID118255663
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)CNCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)16-5-7-17(8-6-16)29-11-10-27-13-15-12-14(4-9-20(15)29)18-2-1-3-19(28-18)21(26)30/h1-9,12,27H,10-11,13H2,(H2,26,30)
InChIKeyYZMMKSQTJKVXCK-UHFFFAOYSA-N
XLogP4.11
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (CID 118255663) is 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc3c(c2)CNCCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The InChIKey is YZMMKSQTJKVXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)16-5-7-17(8-6-16)29-11-10-27-13-15-12-14(4-9-20(15)29)18-2-1-3-19(28-18)21(26)30/h1-9,12,27H,10-11,13H2,(H2,26,30).
What are the key properties of 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118255663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).