3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C28H28F5N3O4S — CID 67383251

IUPAC3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(F)(F)C4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C28H28F5N3O4S/c1-41(39,40)20-5-6-23-21(14-20)24(26(37)38)22(25(34-23)17-3-2-4-18(13-17)28(31,32)33)15-35-10-7-19(8-11-35)36-12-9-27(29,30)16-36/h2-6,13-14,19H,7-12,15-16H2,1H3,(H,37,38)
InChIKeyVLRYBELQAXTDLU-UHFFFAOYSA-N
MW597.61 g/mol
LogP5.33
Rot. Bonds6

About 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67383251) has the molecular formula C28H28F5N3O4S and a molecular weight of 597.61 g/mol. Its IUPAC name is 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67383251
Molecular FormulaC28H28F5N3O4S
Molecular Weight597.61 g/mol
Exact Mass597.17
IUPAC Name3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(F)(F)C4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C28H28F5N3O4S/c1-41(39,40)20-5-6-23-21(14-20)24(26(37)38)22(25(34-23)17-3-2-4-18(13-17)28(31,32)33)15-35-10-7-19(8-11-35)36-12-9-27(29,30)16-36/h2-6,13-14,19H,7-12,15-16H2,1H3,(H,37,38)
InChIKeyVLRYBELQAXTDLU-UHFFFAOYSA-N
XLogP5.33
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67383251) is 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(F)(F)C4)CC3)c(C(=O)O)c2c1.
What is the InChIKey of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is VLRYBELQAXTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O4S/c1-41(39,40)20-5-6-23-21(14-20)24(26(37)38)22(25(34-23)17-3-2-4-18(13-17)28(31,32)33)15-35-10-7-19(8-11-35)36-12-9-27(29,30)16-36/h2-6,13-14,19H,7-12,15-16H2,1H3,(H,37,38).
What are the key properties of 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 597.61 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67383251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).