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

C28H29F4N3O4S — CID 67383872

IUPAC3-[[4-[(3S)-3-fluoropyrrolidin-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(N4CC[C@H](F)C4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C28H29F4N3O4S/c1-40(38,39)21-5-6-24-22(14-21)25(27(36)37)23(26(33-24)17-3-2-4-18(13-17)28(30,31)32)16-34-10-8-20(9-11-34)35-12-7-19(29)15-35/h2-6,13-14,19-20H,7-12,15-16H2,1H3,(H,36,37)/t19-/m0/s1
InChIKeyZRGZANSATSRDGI-IBGZPJMESA-N
MW579.62 g/mol
LogP5.03
Rot. Bonds6

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

3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67383872) has the molecular formula C28H29F4N3O4S and a molecular weight of 579.62 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67383872
Molecular FormulaC28H29F4N3O4S
Molecular Weight579.62 g/mol
Exact Mass579.18
IUPAC Name3-[[4-[(3S)-3-fluoropyrrolidin-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(N4CC[C@H](F)C4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C28H29F4N3O4S/c1-40(38,39)21-5-6-24-22(14-21)25(27(36)37)23(26(33-24)17-3-2-4-18(13-17)28(30,31)32)16-34-10-8-20(9-11-34)35-12-7-19(29)15-35/h2-6,13-14,19-20H,7-12,15-16H2,1H3,(H,36,37)/t19-/m0/s1
InChIKeyZRGZANSATSRDGI-IBGZPJMESA-N
XLogP5.03
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]quinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67383872) is 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-[(3S)-3-fluoropyrrolidin-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(N4CC[C@H](F)C4)CC3)c(C(=O)O)c2c1.
What is the InChIKey of 3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is ZRGZANSATSRDGI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F4N3O4S/c1-40(38,39)21-5-6-24-22(14-21)25(27(36)37)23(26(33-24)17-3-2-4-18(13-17)28(30,31)32)16-34-10-8-20(9-11-34)35-12-7-19(29)15-35/h2-6,13-14,19-20H,7-12,15-16H2,1H3,(H,36,37)/t19-/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]quinoline-4-carboxylic acid?
3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 579.62 g/mol, XLogP of 5.03, 6 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]quinoline-4-carboxylic acid is sourced from PubChem (CID 67383872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).