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

C22H16F6N2O3 — CID 146627474

IUPAC(4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESN#Cc1ccc(C(F)(F)F)cc1NC(=O)C1C2C[C@H](O)[C@H](O2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F6N2O3/c23-21(24,25)12-3-1-2-10(6-12)17-18(16-8-15(31)19(17)33-16)20(32)30-14-7-13(22(26,27)28)5-4-11(14)9-29/h1-7,15-19,31H,8H2,(H,30,32)/t15-,16?,17?,18?,19-/m0/s1
InChIKeyBFFTYRILEHLYDO-LRZPQDAISA-N
MW470.37 g/mol
LogP4.47
Rot. Bonds3

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

(4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146627474) has the molecular formula C22H16F6N2O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146627474
Molecular FormulaC22H16F6N2O3
Molecular Weight470.37 g/mol
Exact Mass470.11
IUPAC Name(4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESN#Cc1ccc(C(F)(F)F)cc1NC(=O)C1C2C[C@H](O)[C@H](O2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F6N2O3/c23-21(24,25)12-3-1-2-10(6-12)17-18(16-8-15(31)19(17)33-16)20(32)30-14-7-13(22(26,27)28)5-4-11(14)9-29/h1-7,15-19,31H,8H2,(H,30,32)/t15-,16?,17?,18?,19-/m0/s1
InChIKeyBFFTYRILEHLYDO-LRZPQDAISA-N
XLogP4.47
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 175695023
(1R,2R,3S,4R,5S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163615489
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
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627276
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
N-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 115911464
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146627474) is (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is N#Cc1ccc(C(F)(F)F)cc1NC(=O)C1C2C[C@H](O)[C@H](O2)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BFFTYRILEHLYDO-LRZPQDAISA-N. The full InChI is InChI=1S/C22H16F6N2O3/c23-21(24,25)12-3-1-2-10(6-12)17-18(16-8-15(31)19(17)33-16)20(32)30-14-7-13(22(26,27)28)5-4-11(14)9-29/h1-7,15-19,31H,8H2,(H,30,32)/t15-,16?,17?,18?,19-/m0/s1.
What are the key properties of (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 470.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146627474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).