N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide

C27H20F3N3O3 — CID 57280730

IUPACN-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H20F3N3O3/c28-27(29,30)36-24-10-4-1-7-21(24)25(34)31-19-13-11-18(12-14-19)26(35)33-17-15-20-6-5-16-32(20)22-8-2-3-9-23(22)33/h1-14,16H,15,17H2,(H,31,34)
InChIKeyCMCNLUACHKRBCV-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.83
Rot. Bonds4

About N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide

N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide (PubChem CID 57280730) has the molecular formula C27H20F3N3O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
PubChem CID57280730
Molecular FormulaC27H20F3N3O3
Molecular Weight491.47 g/mol
Exact Mass491.15
IUPAC NameN-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H20F3N3O3/c28-27(29,30)36-24-10-4-1-7-21(24)25(34)31-19-13-11-18(12-14-19)26(35)33-17-15-20-6-5-16-32(20)22-8-2-3-9-23(22)33/h1-14,16H,15,17H2,(H,31,34)
InChIKeyCMCNLUACHKRBCV-UHFFFAOYSA-N
XLogP5.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 57071075
N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide
CID 57032462
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-2-phenoxybenzamide
CID 22405231
2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide
CID 56988406
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(trifluoromethoxy)benzamide
CID 70206950
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
3-methyl-N-[4-(4H-pyrrolo[1,2-a]quinoxaline-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 56636360
phenyl(4H-pyrrolo[1,2-a]quinoxalin-5-yl)methanone
CID 140991005
2-methoxy-N-[4-(2-oxoimidazolidine-1-carbonyl)phenyl]benzamide
CID 56922876
2-[2-(diethylamino)-2-oxoethoxy]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607789
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide (CID 57280730) is N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide is O=C(Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is CMCNLUACHKRBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3/c28-27(29,30)36-24-10-4-1-7-21(24)25(34)31-19-13-11-18(12-14-19)26(35)33-17-15-20-6-5-16-32(20)22-8-2-3-9-23(22)33/h1-14,16H,15,17H2,(H,31,34).
What are the key properties of N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide?
N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 491.47 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 57280730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).