3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide

C20H20F4N2O3S — CID 172755892

IUPAC3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1cc(F)ccc1C1CC(C)(C(F)(F)F)OC1C(=O)Nc1ccnc(SC)c1
InChIInChI=1S/C20H20F4N2O3S/c1-19(20(22,23)24)10-14(13-5-4-11(21)8-15(13)28-2)17(29-19)18(27)26-12-6-7-25-16(9-12)30-3/h4-9,14,17H,10H2,1-3H3,(H,25,26,27)
InChIKeyLACXLKQLKKWESI-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.78
Rot. Bonds5

About 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide

3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 172755892) has the molecular formula C20H20F4N2O3S and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID172755892
Molecular FormulaC20H20F4N2O3S
Molecular Weight444.45 g/mol
Exact Mass444.11
IUPAC Name3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1cc(F)ccc1C1CC(C)(C(F)(F)F)OC1C(=O)Nc1ccnc(SC)c1
InChIInChI=1S/C20H20F4N2O3S/c1-19(20(22,23)24)10-14(13-5-4-11(21)8-15(13)28-2)17(29-19)18(27)26-12-6-7-25-16(9-12)30-3/h4-9,14,17H,10H2,1-3H3,(H,25,26,27)
InChIKeyLACXLKQLKKWESI-UHFFFAOYSA-N
XLogP4.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide (CID 172755892) is 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide is COc1cc(F)ccc1C1CC(C)(C(F)(F)F)OC1C(=O)Nc1ccnc(SC)c1.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is LACXLKQLKKWESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3S/c1-19(20(22,23)24)10-14(13-5-4-11(21)8-15(13)28-2)17(29-19)18(27)26-12-6-7-25-16(9-12)30-3/h4-9,14,17H,10H2,1-3H3,(H,25,26,27).
What are the key properties of 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 444.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenyl)-5-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 172755892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).