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

C30H30F7N3O3 — CID 87305033

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87305033) has the molecular formula C30H30F7N3O3 and a molecular weight of 613.57 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-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-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 87305033
• Molecular Formula: C30H30F7N3O3
• Molecular Weight: 613.57 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(-c2cc(N3C[C@H](O)C[C@H]3CO)ncc2N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F
• InChI: InChI=1S/C30H30F7N3O3/c1-16-7-17(5-6-24(16)31)23-12-26(40-14-22(42)11-21(40)15-41)38-13-25(23)39(4)27(43)28(2,3)18-8-19(29(32,33)34)10-20(9-18)30(35,36)37/h5-10,12-13,21-22,41-42H,11,14-15H2,1-4H3/t21-,22+/m0/s1
• InChIKey: RMPWGTKULKRDQS-FCHUYYIVSA-N
• XLogP: 6.11
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-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-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87305033) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-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-3-methylphenyl)-6-[(2S,4R)-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-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(-c2cc(N3C[C@H](O)C[C@H]3CO)ncc2N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F.

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

The InChIKey is RMPWGTKULKRDQS-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H30F7N3O3/c1-16-7-17(5-6-24(16)31)23-12-26(40-14-22(42)11-21(40)15-41)38-13-25(23)39(4)27(43)28(2,3)18-8-19(29(32,33)34)10-20(9-18)30(35,36)37/h5-10,12-13,21-22,41-42H,11,14-15H2,1-4H3/t21-,22+/m0/s1.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 613.57 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-3-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87305033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).