N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C26H23ClFN3O3 — CID 110207549

About N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 110207549) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
• PubChem CID: 110207549
• Molecular Formula: C26H23ClFN3O3
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
• SMILES: O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCC(c1ccc(F)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H23ClFN3O3/c27-18-9-5-16(6-10-18)20(17-7-11-19(28)12-8-17)13-14-29-24(32)15-23-26(34)30-22-4-2-1-3-21(22)25(33)31-23/h1-12,20,23H,13-15H2,(H,29,32)(H,30,34)(H,31,33)/t20?,23-/m0/s1
• InChIKey: FCOBQXLHJFKZHK-AKRCKQFNSA-N
• XLogP: 4.26
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

The IUPAC name of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 110207549) is N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCC(c1ccc(F)cc1)c1ccc(Cl)cc1.

What is the InChIKey of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

The InChIKey is FCOBQXLHJFKZHK-AKRCKQFNSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c27-18-9-5-16(6-10-18)20(17-7-11-19(28)12-8-17)13-14-29-24(32)15-23-26(34)30-22-4-2-1-3-21(22)25(33)31-23/h1-12,20,23H,13-15H2,(H,29,32)(H,30,34)(H,31,33)/t20?,23-/m0/s1.

What are the key properties of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?

N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 479.94 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 110207549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).