N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C23H25F3N2O3 — CID 42449551

About N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 42449551) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• PubChem CID: 42449551
• Molecular Formula: C23H25F3N2O3
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• SMILES: COc1cc(C[C@@]2(CCC(=O)NCc3c(F)ccc(C)c3F)CCC(=O)N2)ccc1F
• InChI: InChI=1S/C23H25F3N2O3/c1-14-3-5-17(24)16(22(14)26)13-27-20(29)7-9-23(10-8-21(30)28-23)12-15-4-6-18(25)19(11-15)31-2/h3-6,11H,7-10,12-13H2,1-2H3,(H,27,29)(H,28,30)/t23-/m1/s1
• InChIKey: WRJAXAQPVHBITQ-HSZRJFAPSA-N
• XLogP: 3.71
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 42449551) is N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

What is the SMILES notation for N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The canonical SMILES for N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is COc1cc(C[C@@]2(CCC(=O)NCc3c(F)ccc(C)c3F)CCC(=O)N2)ccc1F.

What is the InChIKey of N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The InChIKey is WRJAXAQPVHBITQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-14-3-5-17(24)16(22(14)26)13-27-20(29)7-9-23(10-8-21(30)28-23)12-15-4-6-18(25)19(11-15)31-2/h3-6,11H,7-10,12-13H2,1-2H3,(H,27,29)(H,28,30)/t23-/m1/s1.

What are the key properties of N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 434.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42449551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).