7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

C30H28Cl2F3N3O5 — CID 22632495

About 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid

7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 22632495) has the molecular formula C30H28Cl2F3N3O5 and a molecular weight of 638.47 g/mol. Its IUPAC name is 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 22632495
• Molecular Formula: C30H28Cl2F3N3O5
• Molecular Weight: 638.47 g/mol
• Exact Mass: 637.14
• IUPAC Name: 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc(OC3CCNCC3)cc2)c2ccc(Cl)cc2C1
• InChI: InChI=1S/C28H27Cl2N3O3.C2HF3O2/c29-22-5-3-20(4-6-22)28(35)32-17-21-15-23(30)7-10-26(21)33(27(34)18-32)16-19-1-8-24(9-2-19)36-25-11-13-31-14-12-25;3-2(4,5)1(6)7/h1-10,15,25,31H,11-14,16-18H2;(H,6,7)
• InChIKey: SMIPCASVWIGJFQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.47
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid (CID 22632495) is 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc(OC3CCNCC3)cc2)c2ccc(Cl)cc2C1.

What is the InChIKey of 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is SMIPCASVWIGJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3.C2HF3O2/c29-22-5-3-20(4-6-22)28(35)32-17-21-15-23(30)7-10-26(21)33(27(34)18-32)16-19-1-8-24(9-2-19)36-25-11-13-31-14-12-25;3-2(4,5)1(6)7/h1-10,15,25,31H,11-14,16-18H2;(H,6,7).

What are the key properties of 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid?

7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 638.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22632495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).