N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C31H29ClF3N3O2 — CID 19056245

About N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 19056245) has the molecular formula C31H29ClF3N3O2 and a molecular weight of 568.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
• PubChem CID: 19056245
• Molecular Formula: C31H29ClF3N3O2
• Molecular Weight: 568.04 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)C2c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H29ClF3N3O2/c1-30(2)15-24-28(26(39)16-30)29(20-9-11-21(12-10-20)31(33,34)35)38(25-6-4-3-5-23(25)37-24)18-27(40)36-17-19-7-13-22(32)14-8-19/h3-14,29,37H,15-18H2,1-2H3,(H,36,40)
• InChIKey: ASMITMQGFPOJOV-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.04
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 19056245) is N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)C2c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The InChIKey is ASMITMQGFPOJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N3O2/c1-30(2)15-24-28(26(39)16-30)29(20-9-11-21(12-10-20)31(33,34)35)38(25-6-4-3-5-23(25)37-24)18-27(40)36-17-19-7-13-22(32)14-8-19/h3-14,29,37H,15-18H2,1-2H3,(H,36,40).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 568.04 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 19056245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).