methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C21H22F5NO3S — CID 22668882

IUPACmethyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2cccc(OC)c2)c1CC(C)C
InChIInChI=1S/C21H22F5NO3S/c1-11(2)8-14-15(10-31-13-7-5-6-12(9-13)29-3)18(21(24,25)26)27-17(19(22)23)16(14)20(28)30-4/h5-7,9,11,19H,8,10H2,1-4H3
InChIKeyIPXDSORUHYMWQR-UHFFFAOYSA-N
MW463.47 g/mol
LogP6.32
Rot. Bonds8

About methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668882) has the molecular formula C21H22F5NO3S and a molecular weight of 463.47 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668882
Molecular FormulaC21H22F5NO3S
Molecular Weight463.47 g/mol
Exact Mass463.12
IUPAC Namemethyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2cccc(OC)c2)c1CC(C)C
InChIInChI=1S/C21H22F5NO3S/c1-11(2)8-14-15(10-31-13-7-5-6-12(9-13)29-3)18(21(24,25)26)27-17(19(22)23)16(14)20(28)30-4/h5-7,9,11,19H,8,10H2,1-4H3
InChIKeyIPXDSORUHYMWQR-UHFFFAOYSA-N
XLogP6.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668882) is methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2cccc(OC)c2)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IPXDSORUHYMWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5NO3S/c1-11(2)8-14-15(10-31-13-7-5-6-12(9-13)29-3)18(21(24,25)26)27-17(19(22)23)16(14)20(28)30-4/h5-7,9,11,19H,8,10H2,1-4H3.
What are the key properties of methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).