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

C20H17F6N3O3 — CID 162711368

IUPAC(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]2C[C@H](O)[C@@H]3O2)c(C(F)(F)F)n1
InChIInChI=1S/C20H17F6N3O3/c1-29-7-11(14(28-29)20(24,25)26)17-8-18(17,13-6-12(30)15(17)32-13)16(31)27-10-4-2-9(3-5-10)19(21,22)23/h2-5,7,12-13,15,30H,6,8H2,1H3,(H,27,31)/t12-,13+,15-,17+,18+/m0/s1
InChIKeyHYFYDBHEVOUSIK-ORAAPJFESA-N
MW461.36 g/mol
LogP3.26
Rot. Bonds3

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

(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711368) has the molecular formula C20H17F6N3O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711368
Molecular FormulaC20H17F6N3O3
Molecular Weight461.36 g/mol
Exact Mass461.12
IUPAC Name(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]2C[C@H](O)[C@@H]3O2)c(C(F)(F)F)n1
InChIInChI=1S/C20H17F6N3O3/c1-29-7-11(14(28-29)20(24,25)26)17-8-18(17,13-6-12(30)15(17)32-13)16(31)27-10-4-2-9(3-5-10)19(21,22)23/h2-5,7,12-13,15,30H,6,8H2,1H3,(H,27,31)/t12-,13+,15-,17+,18+/m0/s1
InChIKeyHYFYDBHEVOUSIK-ORAAPJFESA-N
XLogP3.26
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(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-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
(1S,2S,3R,4S,5R)-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 156771617
(1S,2S,3R,4S,5R)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771618
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711372
N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711373
(1R,2R,4S,5R,6S)-6-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711380

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711368) is (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cn1cc([C@@]23C[C@]2(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]2C[C@H](O)[C@@H]3O2)c(C(F)(F)F)n1.
What is the InChIKey of (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is HYFYDBHEVOUSIK-ORAAPJFESA-N. The full InChI is InChI=1S/C20H17F6N3O3/c1-29-7-11(14(28-29)20(24,25)26)17-8-18(17,13-6-12(30)15(17)32-13)16(31)27-10-4-2-9(3-5-10)19(21,22)23/h2-5,7,12-13,15,30H,6,8H2,1H3,(H,27,31)/t12-,13+,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 3.26, 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)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).