3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide

C22H17ClF3NO6S — CID 146460121

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CC(Oc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C22H17ClF3NO6S/c1-34(30,31)27-21(29)11-7-13(8-11)32-18-9-12(22(24,25)26)5-6-15(18)19-10-17(28)14-3-2-4-16(23)20(14)33-19/h2-6,9-11,13H,7-8H2,1H3,(H,27,29)
InChIKeyNMQSBALWUWIXBV-UHFFFAOYSA-N
MW515.89 g/mol
LogP4.37
Rot. Bonds5

About 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide

3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide (PubChem CID 146460121) has the molecular formula C22H17ClF3NO6S and a molecular weight of 515.89 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
PubChem CID146460121
Molecular FormulaC22H17ClF3NO6S
Molecular Weight515.89 g/mol
Exact Mass515.04
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CC(Oc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C22H17ClF3NO6S/c1-34(30,31)27-21(29)11-7-13(8-11)32-18-9-12(22(24,25)26)5-6-15(18)19-10-17(28)14-3-2-4-16(23)20(14)33-19/h2-6,9-11,13H,7-8H2,1H3,(H,27,29)
InChIKeyNMQSBALWUWIXBV-UHFFFAOYSA-N
XLogP4.37
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide (CID 146460121) is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide is CS(=O)(=O)NC(=O)C1CC(Oc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
The InChIKey is NMQSBALWUWIXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO6S/c1-34(30,31)27-21(29)11-7-13(8-11)32-18-9-12(22(24,25)26)5-6-15(18)19-10-17(28)14-3-2-4-16(23)20(14)33-19/h2-6,9-11,13H,7-8H2,1H3,(H,27,29).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide has a molecular weight of 515.89 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-methylsulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 146460121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).