(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C20H13F7N2O2 — CID 118510686

IUPAC(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H13F7N2O2/c21-17-9(19(22,23)24)3-1-5-11(17)29-18(30)16-13-8-7-12(31-13)15(16)10-4-2-6-14(28-10)20(25,26)27/h1-6,12-13H,7-8H2,(H,29,30)/t12-,13+/m0/s1
InChIKeyUSKNKGCHIHYVLP-QWHCGFSZSA-N
MW446.32 g/mol
LogP5.21
Rot. Bonds3

About (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510686) has the molecular formula C20H13F7N2O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510686
Molecular FormulaC20H13F7N2O2
Molecular Weight446.32 g/mol
Exact Mass446.09
IUPAC Name(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H13F7N2O2/c21-17-9(19(22,23)24)3-1-5-11(17)29-18(30)16-13-8-7-12(31-13)15(16)10-4-2-6-14(28-10)20(25,26)27/h1-6,12-13H,7-8H2,(H,29,30)/t12-,13+/m0/s1
InChIKeyUSKNKGCHIHYVLP-QWHCGFSZSA-N
XLogP5.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510686) is (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1F)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is USKNKGCHIHYVLP-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H13F7N2O2/c21-17-9(19(22,23)24)3-1-5-11(17)29-18(30)16-13-8-7-12(31-13)15(16)10-4-2-6-14(28-10)20(25,26)27/h1-6,12-13H,7-8H2,(H,29,30)/t12-,13+/m0/s1.
What are the key properties of (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 446.32 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).