(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

C21H19F6N3O3 — CID 162711400

IUPAC(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
SMILESCc1cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O3/c1-9-3-10(20(22,23)24)5-11(4-9)28-17(32)19-8-18(19,16-13(31)6-14(19)33-16)12-7-30(2)29-15(12)21(25,26)27/h3-5,7,13-14,16,31H,6,8H2,1-2H3,(H,28,32)/t13-,14+,16-,18+,19+/m0/s1
InChIKeyAZSAOTSWJPCYCF-WMRANVBESA-N
MW475.39 g/mol
LogP3.56
Rot. Bonds3

About (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

(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 (PubChem CID 162711400) has the molecular formula C21H19F6N3O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162711400
Molecular FormulaC21H19F6N3O3
Molecular Weight475.39 g/mol
Exact Mass475.13
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]3C[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O3/c1-9-3-10(20(22,23)24)5-11(4-9)28-17(32)19-8-18(19,16-13(31)6-14(19)33-16)12-7-30(2)29-15(12)21(25,26)27/h3-5,7,13-14,16,31H,6,8H2,1-2H3,(H,28,32)/t13-,14+,16-,18+,19+/m0/s1
InChIKeyAZSAOTSWJPCYCF-WMRANVBESA-N
XLogP3.56
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.56
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-[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-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627636
(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627642
N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627769
(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
(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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C(F)(F)F)[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)-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?
The InChIKey is AZSAOTSWJPCYCF-WMRANVBESA-N. The full InChI is InChI=1S/C21H19F6N3O3/c1-9-3-10(20(22,23)24)5-11(4-9)28-17(32)19-8-18(19,16-13(31)6-14(19)33-16)12-7-30(2)29-15(12)21(25,26)27/h3-5,7,13-14,16,31H,6,8H2,1-2H3,(H,28,32)/t13-,14+,16-,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.39 g/mol, XLogP of 3.56, 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-N-[3-methyl-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 162711400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).