1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

C21H16F3NO2S — CID 86291610

IUPAC1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(-c4ccccc4C(F)(F)F)cc23)CCC1
InChIInChI=1S/C21H16F3NO2S/c22-21(23,24)16-5-2-1-4-14(16)13-6-7-17-15(12-13)18(8-11-25-17)28-20(19(26)27)9-3-10-20/h1-2,4-8,11-12H,3,9-10H2,(H,26,27)
InChIKeyWLKGFFKVKMXGNB-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.02
Rot. Bonds4

About 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86291610) has the molecular formula C21H16F3NO2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID86291610
Molecular FormulaC21H16F3NO2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3ccc(-c4ccccc4C(F)(F)F)cc23)CCC1
InChIInChI=1S/C21H16F3NO2S/c22-21(23,24)16-5-2-1-4-14(16)13-6-7-17-15(12-13)18(8-11-25-17)28-20(19(26)27)9-3-10-20/h1-2,4-8,11-12H,3,9-10H2,(H,26,27)
InChIKeyWLKGFFKVKMXGNB-UHFFFAOYSA-N
XLogP6.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (CID 86291610) is 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccnc3ccc(-c4ccccc4C(F)(F)F)cc23)CCC1.
What is the InChIKey of 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is WLKGFFKVKMXGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S/c22-21(23,24)16-5-2-1-4-14(16)13-6-7-17-15(12-13)18(8-11-25-17)28-20(19(26)27)9-3-10-20/h1-2,4-8,11-12H,3,9-10H2,(H,26,27).
What are the key properties of 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 403.43 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86291610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).