3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide

C22H26F5N3O4 — CID 156750159

IUPAC3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide
SMILESCC.COc1c(C2CC(C(F)(F)F)OC2C(=O)Nc2ccnc(C)c2)ccc(F)c1F.NC=O
InChIInChI=1S/C19H17F5N2O3.C2H6.CH3NO/c1-9-7-10(5-6-25-9)26-18(27)17-12(8-14(29-17)19(22,23)24)11-3-4-13(20)15(21)16(11)28-2;1-2;2-1-3/h3-7,12,14,17H,8H2,1-2H3,(H,25,26,27);1-2H3;1H,(H2,2,3)
InChIKeyXFMPBUYVOISANF-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.25
Rot. Bonds4

About 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide

3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide (PubChem CID 156750159) has the molecular formula C22H26F5N3O4 and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide.

Molecular Properties

Compound Name3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide
PubChem CID156750159
Molecular FormulaC22H26F5N3O4
Molecular Weight491.46 g/mol
Exact Mass491.18
IUPAC Name3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide
SMILESCC.COc1c(C2CC(C(F)(F)F)OC2C(=O)Nc2ccnc(C)c2)ccc(F)c1F.NC=O
InChIInChI=1S/C19H17F5N2O3.C2H6.CH3NO/c1-9-7-10(5-6-25-9)26-18(27)17-12(8-14(29-17)19(22,23)24)11-3-4-13(20)15(21)16(11)28-2;1-2;2-1-3/h3-7,12,14,17H,8H2,1-2H3,(H,25,26,27);1-2H3;1H,(H2,2,3)
InChIKeyXFMPBUYVOISANF-UHFFFAOYSA-N
XLogP4.25
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide?
The IUPAC name of 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide (CID 156750159) is 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide.
What is the SMILES notation for 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide?
The canonical SMILES for 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide is CC.COc1c(C2CC(C(F)(F)F)OC2C(=O)Nc2ccnc(C)c2)ccc(F)c1F.NC=O.
What is the InChIKey of 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide?
The InChIKey is XFMPBUYVOISANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O3.C2H6.CH3NO/c1-9-7-10(5-6-25-9)26-18(27)17-12(8-14(29-17)19(22,23)24)11-3-4-13(20)15(21)16(11)28-2;1-2;2-1-3/h3-7,12,14,17H,8H2,1-2H3,(H,25,26,27);1-2H3;1H,(H2,2,3).
What are the key properties of 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide?
3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide has a molecular weight of 491.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide;ethane;formamide is sourced from PubChem (CID 156750159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).