6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide

C25H23F3N4O — CID 118266989

IUPAC6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESC=CCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIInChI=1S/C25H23F3N4O/c1-2-12-31-13-14-32(20-9-7-19(8-10-20)25(26,27)28)23-11-6-17(15-18(23)16-31)21-4-3-5-22(30-21)24(29)33/h2-11,15H,1,12-14,16H2,(H2,29,33)
InChIKeyGHOYYVADBSVJNI-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.01
Rot. Bonds5

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

6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (PubChem CID 118266989) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
PubChem CID118266989
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
SMILESC=CCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIInChI=1S/C25H23F3N4O/c1-2-12-31-13-14-32(20-9-7-19(8-10-20)25(26,27)28)23-11-6-17(15-18(23)16-31)21-4-3-5-22(30-21)24(29)33/h2-11,15H,1,12-14,16H2,(H2,29,33)
InChIKeyGHOYYVADBSVJNI-UHFFFAOYSA-N
XLogP5.01
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide (CID 118266989) is 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is C=CCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1.
What is the InChIKey of 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
The InChIKey is GHOYYVADBSVJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-2-12-31-13-14-32(20-9-7-19(8-10-20)25(26,27)28)23-11-6-17(15-18(23)16-31)21-4-3-5-22(30-21)24(29)33/h2-11,15H,1,12-14,16H2,(H2,29,33).
What are the key properties of 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide?
6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118266989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).