3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

C36H35F7N4O3S — CID 89368916

About 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (PubChem CID 89368916) has the molecular formula C36H35F7N4O3S and a molecular weight of 736.75 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• PubChem CID: 89368916
• Molecular Formula: C36H35F7N4O3S
• Molecular Weight: 736.75 g/mol
• Exact Mass: 736.23
• IUPAC Name: 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CC[C@H](F)C4)CC3)c(C(=O)NC(c3ccccc3)C(F)(F)F)c2c1
• InChI: InChI=1S/C36H35F7N4O3S/c1-51(49,50)27-10-11-30-28(19-27)31(34(48)45-33(36(41,42)43)22-6-3-2-4-7-22)29(32(44-30)23-8-5-9-24(18-23)35(38,39)40)21-46-15-13-26(14-16-46)47-17-12-25(37)20-47/h2-11,18-19,25-26,33H,12-17,20-21H2,1H3,(H,45,48)/t25-,33?/m0/s1
• InChIKey: SCGBUUZJQJDVFO-CPMFFWQLSA-N
• XLogP: 7.37
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.75
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The IUPAC name of 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (CID 89368916) is 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

What is the SMILES notation for 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The canonical SMILES for 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CC[C@H](F)C4)CC3)c(C(=O)NC(c3ccccc3)C(F)(F)F)c2c1.

What is the InChIKey of 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The InChIKey is SCGBUUZJQJDVFO-CPMFFWQLSA-N. The full InChI is InChI=1S/C36H35F7N4O3S/c1-51(49,50)27-10-11-30-28(19-27)31(34(48)45-33(36(41,42)43)22-6-3-2-4-7-22)29(32(44-30)23-8-5-9-24(18-23)35(38,39)40)21-46-15-13-26(14-16-46)47-17-12-25(37)20-47/h2-11,18-19,25-26,33H,12-17,20-21H2,1H3,(H,45,48)/t25-,33?/m0/s1.

What are the key properties of 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide has a molecular weight of 736.75 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 89368916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).