N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide

C27H20F3N3O2 — CID 11798757

IUPACN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)23-9-3-2-8-22(23)25(34)31-20-13-11-18(12-14-20)26(35)33-17-21-7-5-15-32(21)16-19-6-1-4-10-24(19)33/h1-15H,16-17H2,(H,31,34)
InChIKeyLXYUKGUIACRHIW-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.97
Rot. Bonds3

About N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide

N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 11798757) has the molecular formula C27H20F3N3O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide
PubChem CID11798757
Molecular FormulaC27H20F3N3O2
Molecular Weight475.47 g/mol
Exact Mass475.15
IUPAC NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)23-9-3-2-8-22(23)25(34)31-20-13-11-18(12-14-20)26(35)33-17-21-7-5-15-32(21)16-19-6-1-4-10-24(19)33/h1-15H,16-17H2,(H,31,34)
InChIKeyLXYUKGUIACRHIW-UHFFFAOYSA-N
XLogP5.97
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide (CID 11798757) is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is LXYUKGUIACRHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O2/c28-27(29,30)23-9-3-2-8-22(23)25(34)31-20-13-11-18(12-14-20)26(35)33-17-21-7-5-15-32(21)16-19-6-1-4-10-24(19)33/h1-15H,16-17H2,(H,31,34).
What are the key properties of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide?
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 475.47 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 11798757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).