(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone

C20H17F4N5O — CID 155948393

IUPAC(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESCN1CCCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)c2ccc(F)cc21
InChIInChI=1S/C20H17F4N5O/c1-27-8-3-9-28(17-7-6-14(21)11-18(17)27)19(30)16-12-29(26-25-16)15-5-2-4-13(10-15)20(22,23)24/h2,4-7,10-12H,3,8-9H2,1H3
InChIKeyOSCGYXWYPHIBAZ-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.91
Rot. Bonds2

About (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone

(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone (PubChem CID 155948393) has the molecular formula C20H17F4N5O and a molecular weight of 419.38 g/mol. Its IUPAC name is (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
PubChem CID155948393
Molecular FormulaC20H17F4N5O
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESCN1CCCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)c2ccc(F)cc21
InChIInChI=1S/C20H17F4N5O/c1-27-8-3-9-28(17-7-6-14(21)11-18(17)27)19(30)16-12-29(26-25-16)15-5-2-4-13(10-15)20(22,23)24/h2,4-7,10-12H,3,8-9H2,1H3
InChIKeyOSCGYXWYPHIBAZ-UHFFFAOYSA-N
XLogP3.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 119373731
1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119349202
(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119899705
(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 75375872
2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone
CID 62581957
N-(3-aminocyclobutyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 166235240
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 119622470
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119500898
N-[1-(aminomethyl)cyclopentyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119565658
N-(6-methoxy-3-pyridinyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 99695730
4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid
CID 119357117
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119653449

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The IUPAC name of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone (CID 155948393) is (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone.
What is the SMILES notation for (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The canonical SMILES for (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone is CN1CCCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)c2ccc(F)cc21.
What is the InChIKey of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The InChIKey is OSCGYXWYPHIBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O/c1-27-8-3-9-28(17-7-6-14(21)11-18(17)27)19(30)16-12-29(26-25-16)15-5-2-4-13(10-15)20(22,23)24/h2,4-7,10-12H,3,8-9H2,1H3.
What are the key properties of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone has a molecular weight of 419.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone is sourced from PubChem (CID 155948393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).