(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

C21H18F4N2O4 — CID 162711379

IUPAC(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
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)c(F)c2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C21H18F4N2O4/c1-30-16-6-10(4-5-26-16)19-9-20(19,15-8-14(28)17(19)31-15)18(29)27-11-2-3-12(13(22)7-11)21(23,24)25/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)/t14-,15+,17-,19+,20+/m0/s1
InChIKeyLMIRNLIDCQBCAV-WLWDNUHBSA-N
MW438.38 g/mol
LogP3.05
Rot. Bonds4

About (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

(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 (PubChem CID 162711379) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162711379
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Name(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
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)c(F)c2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C21H18F4N2O4/c1-30-16-6-10(4-5-26-16)19-9-20(19,15-8-14(28)17(19)31-15)18(29)27-11-2-3-12(13(22)7-11)21(23,24)25/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)/t14-,15+,17-,19+,20+/m0/s1
InChIKeyLMIRNLIDCQBCAV-WLWDNUHBSA-N
XLogP3.05
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)c(F)c2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1.
What is the InChIKey of (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?
The InChIKey is LMIRNLIDCQBCAV-WLWDNUHBSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-30-16-6-10(4-5-26-16)19-9-20(19,15-8-14(28)17(19)31-15)18(29)27-11-2-3-12(13(22)7-11)21(23,24)25/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)/t14-,15+,17-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.38 g/mol, XLogP of 3.05, 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)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).