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

C21H22F3N3O3 — CID 163646174

IUPAC(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O3/c1-10-4-12(21(22,23)24)6-13(5-10)25-18(29)20-9-19(20,14-8-27(3)26-11(14)2)17-15(28)7-16(20)30-17/h4-6,8,15-17,28H,7,9H2,1-3H3,(H,25,29)/t15-,16+,17-,19+,20+/m0/s1
InChIKeyIIKAPDLVSHAICY-YQXATGRUSA-N
MW421.42 g/mol
LogP2.85
Rot. Bonds3

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

(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 163646174) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-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)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID163646174
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O3/c1-10-4-12(21(22,23)24)6-13(5-10)25-18(29)20-9-19(20,14-8-27(3)26-11(14)2)17-15(28)7-16(20)30-17/h4-6,8,15-17,28H,7,9H2,1-3H3,(H,25,29)/t15-,16+,17-,19+,20+/m0/s1
InChIKeyIIKAPDLVSHAICY-YQXATGRUSA-N
XLogP2.85
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(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)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-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)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 163646174) is (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-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)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-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)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cc1cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is IIKAPDLVSHAICY-YQXATGRUSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-10-4-12(21(22,23)24)6-13(5-10)25-18(29)20-9-19(20,14-8-27(3)26-11(14)2)17-15(28)7-16(20)30-17/h4-6,8,15-17,28H,7,9H2,1-3H3,(H,25,29)/t15-,16+,17-,19+,20+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.85, 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)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 163646174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).