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

C20H18F6N4O3 — CID 162711391

IUPAC(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]3C[C@@H]2O)n1
InChIInChI=1S/C20H18F6N4O3/c1-8-3-9(19(21,22)23)4-13(27-8)28-16(32)18-7-17(18,15-11(31)5-12(18)33-15)10-6-30(2)29-14(10)20(24,25)26/h3-4,6,11-12,15,31H,5,7H2,1-2H3,(H,27,28,32)/t11-,12+,15-,17+,18+/m0/s1
InChIKeyXCPCPHRDODJYSQ-RHGTVDNUSA-N
MW476.38 g/mol
LogP2.96
Rot. Bonds3

About (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711391) has the molecular formula C20H18F6N4O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711391
Molecular FormulaC20H18F6N4O3
Molecular Weight476.38 g/mol
Exact Mass476.13
IUPAC Name(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]3C[C@@H]2O)n1
InChIInChI=1S/C20H18F6N4O3/c1-8-3-9(19(21,22)23)4-13(27-8)28-16(32)18-7-17(18,15-11(31)5-12(18)33-15)10-6-30(2)29-14(10)20(24,25)26/h3-4,6,11-12,15,31H,5,7H2,1-2H3,(H,27,28,32)/t11-,12+,15-,17+,18+/m0/s1
InChIKeyXCPCPHRDODJYSQ-RHGTVDNUSA-N
XLogP2.96
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711391) is (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2cn(C)nc2C(F)(F)F)[C@H]2O[C@@H]3C[C@@H]2O)n1.
What is the InChIKey of (1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is XCPCPHRDODJYSQ-RHGTVDNUSA-N. The full InChI is InChI=1S/C20H18F6N4O3/c1-8-3-9(19(21,22)23)4-13(27-8)28-16(32)18-7-17(18,15-11(31)5-12(18)33-15)10-6-30(2)29-14(10)20(24,25)26/h3-4,6,11-12,15,31H,5,7H2,1-2H3,(H,27,28,32)/t11-,12+,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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 476.38 g/mol, XLogP of 2.96, 3 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-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).