(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H22F3N3O3 — CID 163465590

IUPAC(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@@H](c3cn(C)nc3C)[C@H]3O[C@@H]2C[C@@H]3O)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O3/c1-9-4-5-11(6-13(9)20(21,22)23)24-19(28)17-15-7-14(27)18(29-15)16(17)12-8-26(3)25-10(12)2/h4-6,8,14-18,27H,7H2,1-3H3,(H,24,28)/t14-,15+,16+,17-,18-/m0/s1
InChIKeyBSHYWWFMOUVJPR-PNKHAZJDSA-N
MW409.41 g/mol
LogP2.93
Rot. Bonds3

About (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163465590) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163465590
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@@H](c3cn(C)nc3C)[C@H]3O[C@@H]2C[C@@H]3O)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O3/c1-9-4-5-11(6-13(9)20(21,22)23)24-19(28)17-15-7-14(27)18(29-15)16(17)12-8-26(3)25-10(12)2/h4-6,8,14-18,27H,7H2,1-3H3,(H,24,28)/t14-,15+,16+,17-,18-/m0/s1
InChIKeyBSHYWWFMOUVJPR-PNKHAZJDSA-N
XLogP2.93
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(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
(1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163666960
6-hydroxy-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490096
5-hydroxy-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490185
(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627258
N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627259
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627273
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627276
(1R,2R,3S,4R,5S)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627279
5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627280
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627471
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627472

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163465590) is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2[C@@H](c3cn(C)nc3C)[C@H]3O[C@@H]2C[C@@H]3O)cc1C(F)(F)F.
What is the InChIKey of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BSHYWWFMOUVJPR-PNKHAZJDSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-9-4-5-11(6-13(9)20(21,22)23)24-19(28)17-15-7-14(27)18(29-15)16(17)12-8-26(3)25-10(12)2/h4-6,8,14-18,27H,7H2,1-3H3,(H,24,28)/t14-,15+,16+,17-,18-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163465590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).