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

C22H22F3N3O5 — CID 162711415

IUPAC(1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCCOc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2ccnc(OC)c2)[C@H]2O[C@@H]3C[C@@H]2O)n1
InChIInChI=1S/C22H22F3N3O5/c1-3-32-17-8-12(22(23,24)25)6-15(27-17)28-19(30)21-10-20(21,18-13(29)9-14(21)33-18)11-4-5-26-16(7-11)31-2/h4-8,13-14,18,29H,3,9-10H2,1-2H3,(H,27,28,30)/t13-,14+,18-,20+,21+/m0/s1
InChIKeyCDFJYRDOFYJZAF-QRKNGKLPSA-N
MW465.43 g/mol
LogP2.70
Rot. Bonds6

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

(1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711415) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711415
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name(1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCCOc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2ccnc(OC)c2)[C@H]2O[C@@H]3C[C@@H]2O)n1
InChIInChI=1S/C22H22F3N3O5/c1-3-32-17-8-12(22(23,24)25)6-15(27-17)28-19(30)21-10-20(21,18-13(29)9-14(21)33-18)11-4-5-26-16(7-11)31-2/h4-8,13-14,18,29H,3,9-10H2,1-2H3,(H,27,28,30)/t13-,14+,18-,20+,21+/m0/s1
InChIKeyCDFJYRDOFYJZAF-QRKNGKLPSA-N
XLogP2.70
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771641
N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711362
(1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711363
(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711369
(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
(1S,2S,4R,5S,6R)-6-hydroxy-N-[2-isocyano-5-(trifluoromethyl)phenyl]-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711371
(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711374
N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711375
(1R,2R,4S,5R,6S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711377
(1R,2R,4S,5R,6S)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711379

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711415) is (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is CCOc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2ccnc(OC)c2)[C@H]2O[C@@H]3C[C@@H]2O)n1.
What is the InChIKey of (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is CDFJYRDOFYJZAF-QRKNGKLPSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-3-32-17-8-12(22(23,24)25)6-15(27-17)28-19(30)21-10-20(21,18-13(29)9-14(21)33-18)11-4-5-26-16(7-11)31-2/h4-8,13-14,18,29H,3,9-10H2,1-2H3,(H,27,28,30)/t13-,14+,18-,20+,21+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).