N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C31H30F7N3O4 — CID 52933155

About N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 52933155) has the molecular formula C31H30F7N3O4 and a molecular weight of 641.58 g/mol. Its IUPAC name is N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 52933155
• Molecular Formula: C31H30F7N3O4
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.21
• IUPAC Name: N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F7N3O4/c1-16-7-20(32)5-6-21(16)22-11-24(23-12-26(44)40-29(23,14-42)15-43)39-13-25(22)41(4)27(45)28(2,3)17-8-18(30(33,34)35)10-19(9-17)31(36,37)38/h5-11,13,23,42-43H,12,14-15H2,1-4H3,(H,40,44)
• InChIKey: ZXJRUKOAFOUFIR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 52933155) is N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is ZXJRUKOAFOUFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F7N3O4/c1-16-7-20(32)5-6-21(16)22-11-24(23-12-26(44)40-29(23,14-42)15-43)39-13-25(22)41(4)27(45)28(2,3)17-8-18(30(33,34)35)10-19(9-17)31(36,37)38/h5-11,13,23,42-43H,12,14-15H2,1-4H3,(H,40,44).

What are the key properties of N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 641.58 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-3-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 52933155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).