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

C21H20F3N3O4 — CID 162711423

IUPAC(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2cc(C(F)(F)F)cc(C)n2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C21H20F3N3O4/c1-10-5-12(21(22,23)24)6-15(26-10)27-18(29)20-9-19(20,17-13(28)8-14(20)31-17)11-3-4-25-16(7-11)30-2/h3-7,13-14,17,28H,8-9H2,1-2H3,(H,26,27,29)/t13-,14+,17-,19+,20+/m0/s1
InChIKeyKNVAPJHERVYDTJ-YURUWKFZSA-N
MW435.40 g/mol
LogP2.61
Rot. Bonds4

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

(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711423) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711423
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2cc(C(F)(F)F)cc(C)n2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C21H20F3N3O4/c1-10-5-12(21(22,23)24)6-15(26-10)27-18(29)20-9-19(20,17-13(28)8-14(20)31-17)11-3-4-25-16(7-11)30-2/h3-7,13-14,17,28H,8-9H2,1-2H3,(H,26,27,29)/t13-,14+,17-,19+,20+/m0/s1
InChIKeyKNVAPJHERVYDTJ-YURUWKFZSA-N
XLogP2.61
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711423) is (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is COc1cc([C@@]23C[C@]2(C(=O)Nc2cc(C(F)(F)F)cc(C)n2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1.
What is the InChIKey of (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is KNVAPJHERVYDTJ-YURUWKFZSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-10-5-12(21(22,23)24)6-15(26-10)27-18(29)20-9-19(20,17-13(28)8-14(20)31-17)11-3-4-25-16(7-11)30-2/h3-7,13-14,17,28H,8-9H2,1-2H3,(H,26,27,29)/t13-,14+,17-,19+,20+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-6-hydroxy-4-(2-methoxy-4-pyridinyl)-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 435.40 g/mol, XLogP of 2.61, 4 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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).