(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

C22H21F3N2O4 — CID 162711369

IUPAC(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
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2cc(C)cc(C(F)(F)F)c2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C22H21F3N2O4/c1-11-5-13(22(23,24)25)7-14(6-11)27-19(29)21-10-20(21,18-15(28)9-16(21)31-18)12-3-4-26-17(8-12)30-2/h3-8,15-16,18,28H,9-10H2,1-2H3,(H,27,29)/t15-,16+,18-,20+,21+/m0/s1
InChIKeyKJAVMYOPGVWNIO-CVVMMBEDSA-N
MW434.41 g/mol
LogP3.22
Rot. Bonds4

About (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

(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 (PubChem CID 162711369) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162711369
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name(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
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2cc(C)cc(C(F)(F)F)c2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C22H21F3N2O4/c1-11-5-13(22(23,24)25)7-14(6-11)27-19(29)21-10-20(21,18-15(28)9-16(21)31-18)12-3-4-26-17(8-12)30-2/h3-8,15-16,18,28H,9-10H2,1-2H3,(H,27,29)/t15-,16+,18-,20+,21+/m0/s1
InChIKeyKJAVMYOPGVWNIO-CVVMMBEDSA-N
XLogP3.22
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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-[3-methyl-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-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711369) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@]23C[C@]2(C(=O)Nc2cc(C)cc(C(F)(F)F)c2)[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-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is KJAVMYOPGVWNIO-CVVMMBEDSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-11-5-13(22(23,24)25)7-14(6-11)27-19(29)21-10-20(21,18-15(28)9-16(21)31-18)12-3-4-26-17(8-12)30-2/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-methyl-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-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).