(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

C20H19F6N3O4 — CID 146627279

IUPAC(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
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1[C@@H](c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31)/t11-,13+,14+,15-,16-/m0/s1
InChIKeyIZHJYTGQSSSRJY-AMMHQNNLSA-N
MW479.38 g/mol
LogP3.34
Rot. Bonds4

About (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

(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 (PubChem CID 146627279) has the molecular formula C20H19F6N3O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146627279
Molecular FormulaC20H19F6N3O4
Molecular Weight479.38 g/mol
Exact Mass479.13
IUPAC Name(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
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1[C@@H](c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31)/t11-,13+,14+,15-,16-/m0/s1
InChIKeyIZHJYTGQSSSRJY-AMMHQNNLSA-N
XLogP3.34
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
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
(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
N-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711435
(1R,2R,4S,5R,6S)-6-hydroxy-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711442
(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711454
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711455
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1[C@@H](c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is IZHJYTGQSSSRJY-AMMHQNNLSA-N. The full InChI is InChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31)/t11-,13+,14+,15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146627279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).