5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide

C18H12F7N3O2 — CID 164612381

IUPAC5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)o2)ccc1F
InChIInChI=1S/C18H12F7N3O2/c1-9-6-10(2-4-12(9)19)26-16(29)13-5-3-11(30-13)8-28-15(18(23,24)25)7-14(27-28)17(20,21)22/h2-7H,8H2,1H3,(H,26,29)
InChIKeyQJFJYVRRNVOCDF-UHFFFAOYSA-N
MW435.30 g/mol
LogP5.26
Rot. Bonds4

About 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide

5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide (PubChem CID 164612381) has the molecular formula C18H12F7N3O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide
PubChem CID164612381
Molecular FormulaC18H12F7N3O2
Molecular Weight435.30 g/mol
Exact Mass435.08
IUPAC Name5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)o2)ccc1F
InChIInChI=1S/C18H12F7N3O2/c1-9-6-10(2-4-12(9)19)26-16(29)13-5-3-11(30-13)8-28-15(18(23,24)25)7-14(27-28)17(20,21)22/h2-7H,8H2,1H3,(H,26,29)
InChIKeyQJFJYVRRNVOCDF-UHFFFAOYSA-N
XLogP5.26
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.30
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide (CID 164612381) is 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide is Cc1cc(NC(=O)c2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)o2)ccc1F.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide?
The InChIKey is QJFJYVRRNVOCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7N3O2/c1-9-6-10(2-4-12(9)19)26-16(29)13-5-3-11(30-13)8-28-15(18(23,24)25)7-14(27-28)17(20,21)22/h2-7H,8H2,1H3,(H,26,29).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide?
5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide has a molecular weight of 435.30 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-3-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 164612381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).