(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C22H20ClF3N2 — CID 93231445

About (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231445) has the molecular formula C22H20ClF3N2 and a molecular weight of 404.86 g/mol. Its IUPAC name is (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

• Compound Name: (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• PubChem CID: 93231445
• Molecular Formula: C22H20ClF3N2
• Molecular Weight: 404.86 g/mol
• Exact Mass: 404.13
• IUPAC Name: (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• SMILES: FC(F)(F)c1ccc([C@@H]2c3cccn3CCCN2Cc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C22H20ClF3N2/c23-19-5-1-4-16(14-19)15-28-13-3-12-27-11-2-6-20(27)21(28)17-7-9-18(10-8-17)22(24,25)26/h1-2,4-11,14,21H,3,12-13,15H2/t21-/m1/s1
• InChIKey: VLJGNYHTKMLRMA-OAQYLSRUSA-N
• XLogP: 6.16
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.86
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The IUPAC name of (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231445) is (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

What is the SMILES notation for (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The canonical SMILES for (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)c1ccc([C@@H]2c3cccn3CCCN2Cc2cccc(Cl)c2)cc1.

What is the InChIKey of (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The InChIKey is VLJGNYHTKMLRMA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20ClF3N2/c23-19-5-1-4-16(14-19)15-28-13-3-12-27-11-2-6-20(27)21(28)17-7-9-18(10-8-17)22(24,25)26/h1-2,4-11,14,21H,3,12-13,15H2/t21-/m1/s1.

What are the key properties of (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 404.86 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).