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

C35H44FN5O3 — CID 91256276

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

N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 91256276) has the molecular formula C35H44FN5O3 and a molecular weight of 601.77 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 91256276
• Molecular Formula: C35H44FN5O3
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.34
• IUPAC Name: N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC1CN(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1CCCN1
• InChI: InChI=1S/C35H44FN5O3/c1-3-7-29-23-40(32(34(43)37-2)22-25-11-14-26-8-4-5-9-27(26)20-25)18-19-41(29)35(44)31(21-24-12-15-28(36)16-13-24)39-33(42)30-10-6-17-38-30/h4-5,8-9,11-16,20,29-32,38H,3,6-7,10,17-19,21-23H2,1-2H3,(H,37,43)(H,39,42)
• InChIKey: CIMQYZWHROJKIH-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 91256276) is N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCC1CN(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1CCCN1.

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

The InChIKey is CIMQYZWHROJKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN5O3/c1-3-7-29-23-40(32(34(43)37-2)22-25-11-14-26-8-4-5-9-27(26)20-25)18-19-41(29)35(44)31(21-24-12-15-28(36)16-13-24)39-33(42)30-10-6-17-38-30/h4-5,8-9,11-16,20,29-32,38H,3,6-7,10,17-19,21-23H2,1-2H3,(H,37,43)(H,39,42).

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

N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 601.77 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91256276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).