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

C18H16F6N4O3 — CID 163505939

IUPAC(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C18H16F6N4O3/c1-28-8(5-11(27-28)18(22,23)24)13-14(10-6-9(29)15(13)31-10)16(30)26-12-4-7(2-3-25-12)17(19,20)21/h2-5,9-10,13-15,29H,6H2,1H3,(H,25,26,30)/t9-,10+,13+,14-,15-/m0/s1
InChIKeyCYOMSVIQMMMJIZ-FFCLBWJMSA-N
MW450.34 g/mol
LogP2.72
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163505939) has the molecular formula C18H16F6N4O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163505939
Molecular FormulaC18H16F6N4O3
Molecular Weight450.34 g/mol
Exact Mass450.11
IUPAC Name(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C18H16F6N4O3/c1-28-8(5-11(27-28)18(22,23)24)13-14(10-6-9(29)15(13)31-10)16(30)26-12-4-7(2-3-25-12)17(19,20)21/h2-5,9-10,13-15,29H,6H2,1H3,(H,25,26,30)/t9-,10+,13+,14-,15-/m0/s1
InChIKeyCYOMSVIQMMMJIZ-FFCLBWJMSA-N
XLogP2.72
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163505939) is (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1nc(C(F)(F)F)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CYOMSVIQMMMJIZ-FFCLBWJMSA-N. The full InChI is InChI=1S/C18H16F6N4O3/c1-28-8(5-11(27-28)18(22,23)24)13-14(10-6-9(29)15(13)31-10)16(30)26-12-4-7(2-3-25-12)17(19,20)21/h2-5,9-10,13-15,29H,6H2,1H3,(H,25,26,30)/t9-,10+,13+,14-,15-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 2.72, 3 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-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163505939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).