4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

C28H33ClF3N3O4 — CID 22632500

About 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 22632500) has the molecular formula C28H33ClF3N3O4 and a molecular weight of 568.04 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 22632500
• Molecular Formula: C28H33ClF3N3O4
• Molecular Weight: 568.04 g/mol
• Exact Mass: 567.21
• IUPAC Name: 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)N1CCC(CCN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32ClN3O2.C2HF3O2/c1-19(2)28-14-11-20(12-15-28)13-16-30-24-6-4-3-5-22(24)17-29(18-25(30)31)26(32)21-7-9-23(27)10-8-21;3-2(4,5)1(6)7/h3-10,19-20H,11-18H2,1-2H3;(H,6,7)
• InChIKey: RLLMYDWNOARCEX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (CID 22632500) is 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is CC(C)N1CCC(CCN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is RLLMYDWNOARCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2.C2HF3O2/c1-19(2)28-14-11-20(12-15-28)13-16-30-24-6-4-3-5-22(24)17-29(18-25(30)31)26(32)21-7-9-23(27)10-8-21;3-2(4,5)1(6)7/h3-10,19-20H,11-18H2,1-2H3;(H,6,7).

What are the key properties of 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 568.04 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22632500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).