2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C30H30F7N3O4 — CID 87304024

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304024) has the molecular formula C30H30F7N3O4 and a molecular weight of 629.57 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 87304024
• Molecular Formula: C30H30F7N3O4
• Molecular Weight: 629.57 g/mol
• Exact Mass: 629.21
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC(O)CC2CO)cc1-c1ccc(F)cc1CO
• InChI: InChI=1S/C30H30F7N3O4/c1-28(2,17-7-18(29(32,33)34)9-19(8-17)30(35,36)37)27(44)39(3)25-12-38-26(40-13-22(43)10-21(40)15-42)11-24(25)23-5-4-20(31)6-16(23)14-41/h4-9,11-12,21-22,41-43H,10,13-15H2,1-3H3
• InChIKey: WKKJRUVUPCEGFA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304024) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC(O)CC2CO)cc1-c1ccc(F)cc1CO.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is WKKJRUVUPCEGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F7N3O4/c1-28(2,17-7-18(29(32,33)34)9-19(8-17)30(35,36)37)27(44)39(3)25-12-38-26(40-13-22(43)10-21(40)15-42)11-24(25)23-5-4-20(31)6-16(23)14-41/h4-9,11-12,21-22,41-43H,10,13-15H2,1-3H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 629.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).