N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C31H40F3N5O3 — CID 91053091

About N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 91053091) has the molecular formula C31H40F3N5O3 and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 91053091
• Molecular Formula: C31H40F3N5O3
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.31
• IUPAC Name: N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC1CN(C(Cc2ccc(F)c(F)c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1CCCN1
• InChI: InChI=1S/C31H40F3N5O3/c1-3-5-23-19-38(28(30(41)35-2)18-21-9-12-24(33)25(34)16-21)14-15-39(23)31(42)27(17-20-7-10-22(32)11-8-20)37-29(40)26-6-4-13-36-26/h7-12,16,23,26-28,36H,3-6,13-15,17-19H2,1-2H3,(H,35,41)(H,37,40)
• InChIKey: HCJAOWCGBJAGMM-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 91053091) is N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCC1CN(C(Cc2ccc(F)c(F)c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1CCCN1.

What is the InChIKey of N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HCJAOWCGBJAGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O3/c1-3-5-23-19-38(28(30(41)35-2)18-21-9-12-24(33)25(34)16-21)14-15-39(23)31(42)27(17-20-7-10-22(32)11-8-20)37-29(40)26-6-4-13-36-26/h7-12,16,23,26-28,36H,3-6,13-15,17-19H2,1-2H3,(H,35,41)(H,37,40).

What are the key properties of N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 587.69 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91053091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).