2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide

C30H29FN4O4 — CID 69107525

About 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide

2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 69107525) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 69107525
• Molecular Formula: C30H29FN4O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide
• SMILES: NC(=O)c1cccc(-c2cc(F)ccc2C(=O)NCC2CC(=O)N(c3ccc(N4CCCCC4=O)cc3)C2)c1
• InChI: InChI=1S/C30H29FN4O4/c31-22-7-12-25(26(16-22)20-4-3-5-21(15-20)29(32)38)30(39)33-17-19-14-28(37)35(18-19)24-10-8-23(9-11-24)34-13-2-1-6-27(34)36/h3-5,7-12,15-16,19H,1-2,6,13-14,17-18H2,(H2,32,38)(H,33,39)
• InChIKey: MQBHRHXAJPVKDT-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide (CID 69107525) is 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide is NC(=O)c1cccc(-c2cc(F)ccc2C(=O)NCC2CC(=O)N(c3ccc(N4CCCCC4=O)cc3)C2)c1.

What is the InChIKey of 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

The InChIKey is MQBHRHXAJPVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c31-22-7-12-25(26(16-22)20-4-3-5-21(15-20)29(32)38)30(39)33-17-19-14-28(37)35(18-19)24-10-8-23(9-11-24)34-13-2-1-6-27(34)36/h3-5,7-12,15-16,19H,1-2,6,13-14,17-18H2,(H2,32,38)(H,33,39).

What are the key properties of 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 528.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamoylphenyl)-4-fluoro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 69107525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).