N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide

C20H12F9NO2 — CID 135232999

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2=CCCC=C2)oc1C(F)(F)F
InChIInChI=1S/C20H12F9NO2/c21-18(22,23)11-6-12(19(24,25)26)8-13(7-11)30-17(31)14-9-15(10-4-2-1-3-5-10)32-16(14)20(27,28)29/h2,4-9H,1,3H2,(H,30,31)
InChIKeyJZMFDBFRGVVMRT-UHFFFAOYSA-N
MW469.30 g/mol
LogP7.32
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 135232999) has the molecular formula C20H12F9NO2 and a molecular weight of 469.30 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide
PubChem CID135232999
Molecular FormulaC20H12F9NO2
Molecular Weight469.30 g/mol
Exact Mass469.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2=CCCC=C2)oc1C(F)(F)F
InChIInChI=1S/C20H12F9NO2/c21-18(22,23)11-6-12(19(24,25)26)8-13(7-11)30-17(31)14-9-15(10-4-2-1-3-5-10)32-16(14)20(27,28)29/h2,4-9H,1,3H2,(H,30,31)
InChIKeyJZMFDBFRGVVMRT-UHFFFAOYSA-N
XLogP7.32
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide (CID 135232999) is N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2=CCCC=C2)oc1C(F)(F)F.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide?
The InChIKey is JZMFDBFRGVVMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9NO2/c21-18(22,23)11-6-12(19(24,25)26)8-13(7-11)30-17(31)14-9-15(10-4-2-1-3-5-10)32-16(14)20(27,28)29/h2,4-9H,1,3H2,(H,30,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 469.30 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclohexa-1,5-dien-1-yl-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 135232999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).