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

C27H25ClFN3O3 — CID 124860965

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

N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 124860965) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
• PubChem CID: 124860965
• Molecular Formula: C27H25ClFN3O3
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.16
• IUPAC Name: N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
• SMILES: O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCC[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClFN3O3/c28-19-9-5-17(6-10-19)21(18-7-11-20(29)12-8-18)15-16-30-25(33)14-13-24-27(35)31-23-4-2-1-3-22(23)26(34)32-24/h1-12,21,24H,13-16H2,(H,30,33)(H,31,35)(H,32,34)/t21-,24+/m0/s1
• InChIKey: FMSILIQKQXXHGV-XUZZJYLKSA-N
• XLogP: 4.65
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 124860965) is N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

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

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

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

The InChIKey is FMSILIQKQXXHGV-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c28-19-9-5-17(6-10-19)21(18-7-11-20(29)12-8-18)15-16-30-25(33)14-13-24-27(35)31-23-4-2-1-3-22(23)26(34)32-24/h1-12,21,24H,13-16H2,(H,30,33)(H,31,35)(H,32,34)/t21-,24+/m0/s1.

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

N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 493.97 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 124860965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).