(1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C21H16F7NO3 — CID 163728798

IUPAC(1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C21H16F7NO3/c22-13-5-4-11(7-12(13)21(26,27)28)29-19(31)17-15-8-14(30)18(32-15)16(17)9-2-1-3-10(6-9)20(23,24)25/h1-7,14-18,30H,8H2,(H,29,31)/t14-,15+,16+,17-,18-/m0/s1
InChIKeyKXVPUEJJQACHGX-PNKHAZJDSA-N
MW463.35 g/mol
LogP4.73
Rot. Bonds3

About (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163728798) has the molecular formula C21H16F7NO3 and a molecular weight of 463.35 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163728798
Molecular FormulaC21H16F7NO3
Molecular Weight463.35 g/mol
Exact Mass463.10
IUPAC Name(1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C21H16F7NO3/c22-13-5-4-11(7-12(13)21(26,27)28)29-19(31)17-15-8-14(30)18(32-15)16(17)9-2-1-3-10(6-9)20(23,24)25/h1-7,14-18,30H,8H2,(H,29,31)/t14-,15+,16+,17-,18-/m0/s1
InChIKeyKXVPUEJJQACHGX-PNKHAZJDSA-N
XLogP4.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 175695023
(4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627474
6-hydroxy-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490096
(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490072
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1S,2S,4R,5R,6S,7S)-7-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408710
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 152553350
(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408658
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408671
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163728798) is (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KXVPUEJJQACHGX-PNKHAZJDSA-N. The full InChI is InChI=1S/C21H16F7NO3/c22-13-5-4-11(7-12(13)21(26,27)28)29-19(31)17-15-8-14(30)18(32-15)16(17)9-2-1-3-10(6-9)20(23,24)25/h1-7,14-18,30H,8H2,(H,29,31)/t14-,15+,16+,17-,18-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 463.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163728798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).