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

C21H24F3N3O3 — CID 163414046

IUPAC(1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C(C)C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O3/c1-10(2)27-9-14(11(3)26-27)17-18(16-8-15(28)19(17)30-16)20(29)25-13-6-4-5-12(7-13)21(22,23)24/h4-7,9-10,15-19,28H,8H2,1-3H3,(H,25,29)/t15-,16+,17+,18-,19-/m0/s1
InChIKeyACWJRODBIHWKPH-JKEDJMADSA-N
MW423.44 g/mol
LogP3.66
Rot. Bonds4

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

(1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163414046) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163414046
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name(1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C(C)C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O3/c1-10(2)27-9-14(11(3)26-27)17-18(16-8-15(28)19(17)30-16)20(29)25-13-6-4-5-12(7-13)21(22,23)24/h4-7,9-10,15-19,28H,8H2,1-3H3,(H,25,29)/t15-,16+,17+,18-,19-/m0/s1
InChIKeyACWJRODBIHWKPH-JKEDJMADSA-N
XLogP3.66
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510754
(2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118518828
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793440
5-hydroxy-3-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490025
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163414046) is (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1nn(C(C)C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ACWJRODBIHWKPH-JKEDJMADSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-10(2)27-9-14(11(3)26-27)17-18(16-8-15(28)19(17)30-16)20(29)25-13-6-4-5-12(7-13)21(22,23)24/h4-7,9-10,15-19,28H,8H2,1-3H3,(H,25,29)/t15-,16+,17+,18-,19-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 3.66, 4 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)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163414046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).