(1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H19F6N3O3 — CID 164702849

IUPAC(1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2[C@@H](c3cc(C(F)(F)F)nn3C)[C@H]3O[C@@H]2C[C@@H]3O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6N3O3/c1-8-3-9(19(21,22)23)5-10(4-8)27-18(31)16-13-7-12(30)17(32-13)15(16)11-6-14(20(24,25)26)28-29(11)2/h3-6,12-13,15-17,30H,7H2,1-2H3,(H,27,31)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyNTVPNRRMHGCYMI-DRBLLZIRSA-N
MW463.38 g/mol
LogP3.64
Rot. Bonds3

About (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 164702849) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID164702849
Molecular FormulaC20H19F6N3O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC Name(1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2[C@@H](c3cc(C(F)(F)F)nn3C)[C@H]3O[C@@H]2C[C@@H]3O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6N3O3/c1-8-3-9(19(21,22)23)5-10(4-8)27-18(31)16-13-7-12(30)17(32-13)15(16)11-6-14(20(24,25)26)28-29(11)2/h3-6,12-13,15-17,30H,7H2,1-2H3,(H,27,31)/t12-,13+,15+,16-,17-/m0/s1
InChIKeyNTVPNRRMHGCYMI-DRBLLZIRSA-N
XLogP3.64
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.64
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,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510642
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510754
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510757
(1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510780
(2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118518828
N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793429
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793440
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 144961040
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 164702849) is (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(NC(=O)[C@@H]2[C@@H](c3cc(C(F)(F)F)nn3C)[C@H]3O[C@@H]2C[C@@H]3O)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NTVPNRRMHGCYMI-DRBLLZIRSA-N. The full InChI is InChI=1S/C20H19F6N3O3/c1-8-3-9(19(21,22)23)5-10(4-8)27-18(31)16-13-7-12(30)17(32-13)15(16)11-6-14(20(24,25)26)28-29(11)2/h3-6,12-13,15-17,30H,7H2,1-2H3,(H,27,31)/t12-,13+,15+,16-,17-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 463.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-5-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 164702849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).