5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide

C21H16F6N2O3 — CID 87340853

IUPAC5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)oc1C(F)(F)F)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H16F6N2O3/c1-12(16-8-7-14(10-28-16)31-11-20(22,23)24)29-19(30)15-9-17(13-5-3-2-4-6-13)32-18(15)21(25,26)27/h2-10,12H,11H2,1H3,(H,29,30)/t12-/m1/s1
InChIKeyKHDHEEZLXSDXCH-GFCCVEGCSA-N
MW458.36 g/mol
LogP5.79
Rot. Bonds6

About 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide

5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 87340853) has the molecular formula C21H16F6N2O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide
PubChem CID87340853
Molecular FormulaC21H16F6N2O3
Molecular Weight458.36 g/mol
Exact Mass458.11
IUPAC Name5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)oc1C(F)(F)F)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H16F6N2O3/c1-12(16-8-7-14(10-28-16)31-11-20(22,23)24)29-19(30)15-9-17(13-5-3-2-4-6-13)32-18(15)21(25,26)27/h2-10,12H,11H2,1H3,(H,29,30)/t12-/m1/s1
InChIKeyKHDHEEZLXSDXCH-GFCCVEGCSA-N
XLogP5.79
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide?
The IUPAC name of 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide (CID 87340853) is 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide.
What is the SMILES notation for 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide?
The canonical SMILES for 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccccc2)oc1C(F)(F)F)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide?
The InChIKey is KHDHEEZLXSDXCH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16F6N2O3/c1-12(16-8-7-14(10-28-16)31-11-20(22,23)24)29-19(30)15-9-17(13-5-3-2-4-6-13)32-18(15)21(25,26)27/h2-10,12H,11H2,1H3,(H,29,30)/t12-/m1/s1.
What are the key properties of 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide?
5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 87340853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).