(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C20H19F4N3O3 — CID 163644811

IUPAC(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)[C@H]1C[C@H](O)[C@@H]2O1
InChIInChI=1S/C20H19F4N3O3/c1-9-12(7-27(2)26-9)18-8-19(18,15-6-14(28)16(18)30-15)17(29)25-10-3-4-11(13(21)5-10)20(22,23)24/h3-5,7,14-16,28H,6,8H2,1-2H3,(H,25,29)/t14-,15+,16-,18+,19+/m0/s1
InChIKeyIHIQUJNLFRKMPM-HRAJDOBDSA-N
MW425.38 g/mol
LogP2.69
Rot. Bonds3

About (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 163644811) has the molecular formula C20H19F4N3O3 and a molecular weight of 425.38 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID163644811
Molecular FormulaC20H19F4N3O3
Molecular Weight425.38 g/mol
Exact Mass425.14
IUPAC Name(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)[C@H]1C[C@H](O)[C@@H]2O1
InChIInChI=1S/C20H19F4N3O3/c1-9-12(7-27(2)26-9)18-8-19(18,15-6-14(28)16(18)30-15)17(29)25-10-3-4-11(13(21)5-10)20(22,23)24/h3-5,7,14-16,28H,6,8H2,1-2H3,(H,25,29)/t14-,15+,16-,18+,19+/m0/s1
InChIKeyIHIQUJNLFRKMPM-HRAJDOBDSA-N
XLogP2.69
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-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)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 163644811) is (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)[C@H]1C[C@H](O)[C@@H]2O1.
What is the InChIKey of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is IHIQUJNLFRKMPM-HRAJDOBDSA-N. The full InChI is InChI=1S/C20H19F4N3O3/c1-9-12(7-27(2)26-9)18-8-19(18,15-6-14(28)16(18)30-15)17(29)25-10-3-4-11(13(21)5-10)20(22,23)24/h3-5,7,14-16,28H,6,8H2,1-2H3,(H,25,29)/t14-,15+,16-,18+,19+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 425.38 g/mol, XLogP of 2.69, 3 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)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 163644811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).