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

C20H15ClF6N2O3 — CID 163432022

IUPAC(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c(Cl)cn1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H15ClF6N2O3/c21-11-7-28-14(5-10(11)20(25,26)27)29-18(31)16-13-6-12(30)17(32-13)15(16)8-2-1-3-9(4-8)19(22,23)24/h1-5,7,12-13,15-17,30H,6H2,(H,28,29,31)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyARHRSXDVKLBYTC-DRBLLZIRSA-N
MW480.79 g/mol
LogP4.64
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163432022) has the molecular formula C20H15ClF6N2O3 and a molecular weight of 480.79 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163432022
Molecular FormulaC20H15ClF6N2O3
Molecular Weight480.79 g/mol
Exact Mass480.07
IUPAC Name(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c(Cl)cn1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H15ClF6N2O3/c21-11-7-28-14(5-10(11)20(25,26)27)29-18(31)16-13-6-12(30)17(32-13)15(16)8-2-1-3-9(4-8)19(22,23)24/h1-5,7,12-13,15-17,30H,6H2,(H,28,29,31)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyARHRSXDVKLBYTC-DRBLLZIRSA-N
XLogP4.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.79
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-Chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 21875060
(3aR,4R,5S,7R,7aS)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 68540463
(3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 68543193
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)pyridin-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490003
(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 146627475
4-(2-fluoropyridin-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)pyridin-2-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 146627476
(1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627637
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627638
N-(3,4-dichlorophenyl)-3-(2,3-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 148093948
N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 148389593
N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)pyridin-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 148415248
N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 148711883

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163432022) is (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)c(Cl)cn1)[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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ARHRSXDVKLBYTC-DRBLLZIRSA-N. The full InChI is InChI=1S/C20H15ClF6N2O3/c21-11-7-28-14(5-10(11)20(25,26)27)29-18(31)16-13-6-12(30)17(32-13)15(16)8-2-1-3-9(4-8)19(22,23)24/h1-5,7,12-13,15-17,30H,6H2,(H,28,29,31)/t12-,13+,15+,16-,17-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 480.79 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163432022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).