(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

C21H19F6N3O4 — CID 162711380

IUPAC(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
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1cn(C)nc1C(F)(F)F)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H19F6N3O4/c1-30-7-10(15(29-30)21(25,26)27)18-8-19(18,14-6-12(31)16(18)34-14)17(32)28-11-5-9(20(22,23)24)3-4-13(11)33-2/h3-5,7,12,14,16,31H,6,8H2,1-2H3,(H,28,32)/t12-,14+,16-,18+,19+/m0/s1
InChIKeyOLMWXMLKCZMGCD-XPAMCMLPSA-N
MW491.39 g/mol
LogP3.26
Rot. Bonds4

About (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

(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 (PubChem CID 162711380) has the molecular formula C21H19F6N3O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162711380
Molecular FormulaC21H19F6N3O4
Molecular Weight491.39 g/mol
Exact Mass491.13
IUPAC Name(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
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1cn(C)nc1C(F)(F)F)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H19F6N3O4/c1-30-7-10(15(29-30)21(25,26)27)18-8-19(18,14-6-12(31)16(18)34-14)17(32)28-11-5-9(20(22,23)24)3-4-13(11)33-2/h3-5,7,12,14,16,31H,6,8H2,1-2H3,(H,28,32)/t12-,14+,16-,18+,19+/m0/s1
InChIKeyOLMWXMLKCZMGCD-XPAMCMLPSA-N
XLogP3.26
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(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
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-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711384
(1R,2R,4S,5R,6S)-6-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711388
N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711399
(1R,2R,4S,5R,6S)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711400

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1cn(C)nc1C(F)(F)F)[C@H]1O[C@@H]2C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is OLMWXMLKCZMGCD-XPAMCMLPSA-N. The full InChI is InChI=1S/C21H19F6N3O4/c1-30-7-10(15(29-30)21(25,26)27)18-8-19(18,14-6-12(31)16(18)34-14)17(32)28-11-5-9(20(22,23)24)3-4-13(11)33-2/h3-5,7,12,14,16,31H,6,8H2,1-2H3,(H,28,32)/t12-,14+,16-,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162711380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).