(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

C21H19F3N2O4 — CID 162711374

IUPAC(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
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C21H19F3N2O4/c1-29-16-8-12(6-7-25-16)19-10-20(19,15-9-14(27)17(19)30-15)18(28)26-13-4-2-11(3-5-13)21(22,23)24/h2-8,14-15,17,27H,9-10H2,1H3,(H,26,28)/t14-,15+,17-,19+,20+/m0/s1
InChIKeySGGRGZASZQYGMS-WLWDNUHBSA-N
MW420.39 g/mol
LogP2.91
Rot. Bonds4

About (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

(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 (PubChem CID 162711374) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162711374
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name(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
SMILESCOc1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]2C[C@H](O)[C@@H]3O2)ccn1
InChIInChI=1S/C21H19F3N2O4/c1-29-16-8-12(6-7-25-16)19-10-20(19,15-9-14(27)17(19)30-15)18(28)26-13-4-2-11(3-5-13)21(22,23)24/h2-8,14-15,17,27H,9-10H2,1H3,(H,26,28)/t14-,15+,17-,19+,20+/m0/s1
InChIKeySGGRGZASZQYGMS-WLWDNUHBSA-N
XLogP2.91
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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-[4-(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-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711374) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)cc2)[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-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is SGGRGZASZQYGMS-WLWDNUHBSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-29-16-8-12(6-7-25-16)19-10-20(19,15-9-14(27)17(19)30-15)18(28)26-13-4-2-11(3-5-13)21(22,23)24/h2-8,14-15,17,27H,9-10H2,1H3,(H,26,28)/t14-,15+,17-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.39 g/mol, XLogP of 2.91, 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-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).