N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H16F4N2O3 — CID 140793459

IUPACN-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1F)C1C2CCC(O2)C1c1ccncc1
InChIInChI=1S/C19H16F4N2O3/c20-17-11(2-1-3-14(17)28-19(21,22)23)25-18(26)16-13-5-4-12(27-13)15(16)10-6-8-24-9-7-10/h1-3,6-9,12-13,15-16H,4-5H2,(H,25,26)
InChIKeyNGVUSLBMZDNYEJ-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.02
Rot. Bonds4

About N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 140793459) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID140793459
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC NameN-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1F)C1C2CCC(O2)C1c1ccncc1
InChIInChI=1S/C19H16F4N2O3/c20-17-11(2-1-3-14(17)28-19(21,22)23)25-18(26)16-13-5-4-12(27-13)15(16)10-6-8-24-9-7-10/h1-3,6-9,12-13,15-16H,4-5H2,(H,25,26)
InChIKeyNGVUSLBMZDNYEJ-UHFFFAOYSA-N
XLogP4.02
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 140793459) is N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1F)C1C2CCC(O2)C1c1ccncc1.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NGVUSLBMZDNYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c20-17-11(2-1-3-14(17)28-19(21,22)23)25-18(26)16-13-5-4-12(27-13)15(16)10-6-8-24-9-7-10/h1-3,6-9,12-13,15-16H,4-5H2,(H,25,26).
What are the key properties of N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 396.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 140793459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).