N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C35H35F3N4O2 — CID 10210827

About N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10210827) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 10210827
• Molecular Formula: C35H35F3N4O2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: Cc1cc(C(=O)N2Cc3ccc(C(=O)N(C)C4(C)CCNCC4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C35H35F3N4O2/c1-23-20-24(12-14-27(23)28-9-5-6-10-29(28)35(36,37)38)32(43)42-22-26-13-15-31(41(26)21-25-8-4-7-11-30(25)42)33(44)40(3)34(2)16-18-39-19-17-34/h4-15,20,39H,16-19,21-22H2,1-3H3
• InChIKey: HLCKQWJPGTVBLB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10210827) is N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1cc(C(=O)N2Cc3ccc(C(=O)N(C)C4(C)CCNCC4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F.

What is the InChIKey of N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The InChIKey is HLCKQWJPGTVBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-23-20-24(12-14-27(23)28-9-5-6-10-29(28)35(36,37)38)32(43)42-22-26-13-15-31(41(26)21-25-8-4-7-11-30(25)42)33(44)40(3)34(2)16-18-39-19-17-34/h4-15,20,39H,16-19,21-22H2,1-3H3.

What are the key properties of N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 600.69 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(4-methylpiperidin-4-yl)-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10210827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).