4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide

C29H31F4N3O — CID 46063039

About 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide

4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 46063039) has the molecular formula C29H31F4N3O and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 46063039
• Molecular Formula: C29H31F4N3O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
• SMILES: CC(C)CN(CC1CN(Cc2cccnc2)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H31F4N3O/c1-20(2)15-36(28(37)22-8-10-26(30)11-9-22)18-24-17-35(16-21-5-4-12-34-14-21)19-27(24)23-6-3-7-25(13-23)29(31,32)33/h3-14,20,24,27H,15-19H2,1-2H3
• InChIKey: QBHQFXCSRWJHIQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (CID 46063039) is 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is CC(C)CN(CC1CN(Cc2cccnc2)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

The InChIKey is QBHQFXCSRWJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O/c1-20(2)15-36(28(37)22-8-10-26(30)11-9-22)18-24-17-35(16-21-5-4-12-34-14-21)19-27(24)23-6-3-7-25(13-23)29(31,32)33/h3-14,20,24,27H,15-19H2,1-2H3.

What are the key properties of 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?

4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 513.58 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-(2-methylpropyl)-N-[[1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 46063039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).