(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C22H21F3N2O5 — CID 162711370

IUPAC(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc(NC(=O)[C@]23C[C@@]2(c2ccnc(OC)c2)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O5/c1-30-14-6-12(22(23,24)25)5-13(8-14)27-19(29)21-10-20(21,18-15(28)9-16(21)32-18)11-3-4-26-17(7-11)31-2/h3-8,15-16,18,28H,9-10H2,1-2H3,(H,27,29)/t15-,16+,18-,20+,21+/m0/s1
InChIKeyQADCNDPDFGQJPA-CVVMMBEDSA-N
MW450.41 g/mol
LogP2.92
Rot. Bonds5

About (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711370) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711370
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc(NC(=O)[C@]23C[C@@]2(c2ccnc(OC)c2)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O5/c1-30-14-6-12(22(23,24)25)5-13(8-14)27-19(29)21-10-20(21,18-15(28)9-16(21)32-18)11-3-4-26-17(7-11)31-2/h3-8,15-16,18,28H,9-10H2,1-2H3,(H,27,29)/t15-,16+,18-,20+,21+/m0/s1
InChIKeyQADCNDPDFGQJPA-CVVMMBEDSA-N
XLogP2.92
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide with MolForge

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Related Compounds

2'-methyl-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one
CID 67379590
(1S,2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510603
(1R,2S,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methylpyridin-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510670
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methylpyridin-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510688
(1R,2S,3R,4S)-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510750
(2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118520324
(1R,2S,3R,4S)-3-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129287501
N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793449
N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793459
(1S,5R,6R,7S)-7-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen
CID 142490056
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490077
(1R,2R,3S,4R,5R)-5-fluoro-3-(2-methylpyridin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490078

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711370) is (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is COc1cc(NC(=O)[C@]23C[C@@]2(c2ccnc(OC)c2)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is QADCNDPDFGQJPA-CVVMMBEDSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-30-14-6-12(22(23,24)25)5-13(8-14)27-19(29)21-10-20(21,18-15(28)9-16(21)32-18)11-3-4-26-17(7-11)31-2/h3-8,15-16,18,28H,9-10H2,1-2H3,(H,27,29)/t15-,16+,18-,20+,21+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 450.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).