4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)

C40H42ClF6N5O7 — CID 22632632

About 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)

4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22632632) has the molecular formula C40H42ClF6N5O7 and a molecular weight of 854.24 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 22632632
• Molecular Formula: C40H42ClF6N5O7
• Molecular Weight: 854.24 g/mol
• Exact Mass: 853.27
• IUPAC Name: 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N1CCN(Cc2ccc3c(c2)N(Cc2ccc(C(=O)N4CC=CC4)cc2)C(=O)CN(C(=O)c2ccc(Cl)cc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H40ClN5O3.2C2HF3O2/c1-26(2)39-19-17-38(18-20-39)22-28-7-10-31-24-41(36(45)30-11-13-32(37)14-12-30)25-34(43)42(33(31)21-28)23-27-5-8-29(9-6-27)35(44)40-15-3-4-16-40;2*3-2(4,5)1(6)7/h3-14,21,26H,15-20,22-25H2,1-2H3;2*(H,6,7)
• InChIKey: ZEPVZDPXMBZFFL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 142.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.24
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 22632632) is 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCN(Cc2ccc3c(c2)N(Cc2ccc(C(=O)N4CC=CC4)cc2)C(=O)CN(C(=O)c2ccc(Cl)cc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZEPVZDPXMBZFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O3.2C2HF3O2/c1-26(2)39-19-17-38(18-20-39)22-28-7-10-31-24-41(36(45)30-11-13-32(37)14-12-30)25-34(43)42(33(31)21-28)23-27-5-8-29(9-6-27)35(44)40-15-3-4-16-40;2*3-2(4,5)1(6)7/h3-14,21,26H,15-20,22-25H2,1-2H3;2*(H,6,7).

What are the key properties of 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)?

4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 854.24 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22632632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).