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

C18H19F3N4O3 — CID 163506600

IUPAC(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C)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/C18H19F3N4O3/c1-8-10(7-25(2)24-8)14-15(12-6-11(26)16(14)28-12)17(27)23-13-5-9(3-4-22-13)18(19,20)21/h3-5,7,11-12,14-16,26H,6H2,1-2H3,(H,22,23,27)/t11-,12+,14+,15-,16-/m0/s1
InChIKeyWHTDCFWAJCPUQQ-RIMJYPKNSA-N
MW396.37 g/mol
LogP2.01
Rot. Bonds3

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

(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163506600) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163506600
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C)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/C18H19F3N4O3/c1-8-10(7-25(2)24-8)14-15(12-6-11(26)16(14)28-12)17(27)23-13-5-9(3-4-22-13)18(19,20)21/h3-5,7,11-12,14-16,26H,6H2,1-2H3,(H,22,23,27)/t11-,12+,14+,15-,16-/m0/s1
InChIKeyWHTDCFWAJCPUQQ-RIMJYPKNSA-N
XLogP2.01
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163506600) is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1nn(C)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)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WHTDCFWAJCPUQQ-RIMJYPKNSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-8-10(7-25(2)24-8)14-15(12-6-11(26)16(14)28-12)17(27)23-13-5-9(3-4-22-13)18(19,20)21/h3-5,7,11-12,14-16,26H,6H2,1-2H3,(H,22,23,27)/t11-,12+,14+,15-,16-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 2.01, 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)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163506600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).