(2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

C34H42BrF3N6O4 — CID 68955770

About (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

(2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (PubChem CID 68955770) has the molecular formula C34H42BrF3N6O4 and a molecular weight of 735.65 g/mol. Its IUPAC name is (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• PubChem CID: 68955770
• Molecular Formula: C34H42BrF3N6O4
• Molecular Weight: 735.65 g/mol
• Exact Mass: 734.24
• IUPAC Name: (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• SMILES: O=C(C(Cc1ccc(C(F)(F)F)c(Br)c1)[C@H]1CC(N2CCc3ccccc3NC2=O)CCN1C(=O)O)N1CCC(N2CCNCC2)CC1
• InChI: InChI=1S/C34H42BrF3N6O4/c35-28-20-22(5-6-27(28)34(36,37)38)19-26(31(45)42-13-8-24(9-14-42)41-17-11-39-12-18-41)30-21-25(10-16-44(30)33(47)48)43-15-7-23-3-1-2-4-29(23)40-32(43)46/h1-6,20,24-26,30,39H,7-19,21H2,(H,40,46)(H,47,48)/t25?,26?,30-/m1/s1
• InChIKey: LDJKKXYKWOHCRQ-GCPOPKDISA-N
• XLogP: 5.12
• TPSA: 108.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (CID 68955770) is (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is O=C(C(Cc1ccc(C(F)(F)F)c(Br)c1)[C@H]1CC(N2CCc3ccccc3NC2=O)CCN1C(=O)O)N1CCC(N2CCNCC2)CC1.

What is the InChIKey of (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The InChIKey is LDJKKXYKWOHCRQ-GCPOPKDISA-N. The full InChI is InChI=1S/C34H42BrF3N6O4/c35-28-20-22(5-6-27(28)34(36,37)38)19-26(31(45)42-13-8-24(9-14-42)41-17-11-39-12-18-41)30-21-25(10-16-44(30)33(47)48)43-15-7-23-3-1-2-4-29(23)40-32(43)46/h1-6,20,24-26,30,39H,7-19,21H2,(H,40,46)(H,47,48)/t25?,26?,30-/m1/s1.

What are the key properties of (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

(2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid has a molecular weight of 735.65 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[3-bromo-4-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68955770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).