3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C29H29F5N3O4S- — CID 151801604

About 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 151801604) has the molecular formula C29H29F5N3O4S- and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
• PubChem CID: 151801604
• Molecular Formula: C29H29F5N3O4S-
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.18
• IUPAC Name: 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
• SMILES: CC1CC(N2CCC(F)(F)C2)CCN1Cc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc2c1C(=O)[O-]
• InChI: InChI=1S/C29H30F5N3O4S/c1-17-12-20(37-11-9-28(30,31)16-37)8-10-36(17)15-23-25(27(38)39)22-14-21(42(2,40)41)6-7-24(22)35-26(23)18-4-3-5-19(13-18)29(32,33)34/h3-7,13-14,17,20H,8-12,15-16H2,1-2H3,(H,38,39)/p-1
• InChIKey: RYSNESIJWNOBDU-UHFFFAOYSA-M
• XLogP: 4.38
• TPSA: 93.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

The IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 151801604) is 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is CC1CC(N2CCC(F)(F)C2)CCN1Cc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc2c1C(=O)[O-].

What is the InChIKey of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

The InChIKey is RYSNESIJWNOBDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30F5N3O4S/c1-17-12-20(37-11-9-28(30,31)16-37)8-10-36(17)15-23-25(27(38)39)22-14-21(42(2,40)41)6-7-24(22)35-26(23)18-4-3-5-19(13-18)29(32,33)34/h3-7,13-14,17,20H,8-12,15-16H2,1-2H3,(H,38,39)/p-1.

What are the key properties of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 610.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-2-methylpiperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 151801604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).