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

C34H37F7N4O — CID 87306136

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87306136) has the molecular formula C34H37F7N4O and a molecular weight of 650.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 87306136
• Molecular Formula: C34H37F7N4O
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.29
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCCC2CN2CCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H37F7N4O/c1-21-14-25(35)9-10-27(21)28-18-30(45-13-7-8-26(45)20-44-11-5-6-12-44)42-19-29(28)43(4)31(46)32(2,3)22-15-23(33(36,37)38)17-24(16-22)34(39,40)41/h9-10,14-19,26H,5-8,11-13,20H2,1-4H3
• InChIKey: BJTLZFKKQSYVAQ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87306136) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)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-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCCC2CN2CCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is BJTLZFKKQSYVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F7N4O/c1-21-14-25(35)9-10-27(21)28-18-30(45-13-7-8-26(45)20-44-11-5-6-12-44)42-19-29(28)43(4)31(46)32(2,3)22-15-23(33(36,37)38)17-24(16-22)34(39,40)41/h9-10,14-19,26H,5-8,11-13,20H2,1-4H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 650.68 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87306136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).