[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C20H22F3N3O2 — CID 146040260

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C20H22F3N3O2/c1-25-15(9-16(24-25)20(21,22)23)18(28)26-14-7-8-17(26)19(11-14,12-27)10-13-5-3-2-4-6-13/h2-6,9,14,17,27H,7-8,10-12H2,1H3/t14-,17+,19-/m0/s1
InChIKeyNBRACSNQDVTWSI-YJLNNSPDSA-N
MW393.41 g/mol
LogP3.04
Rot. Bonds4

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 146040260) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID146040260
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C20H22F3N3O2/c1-25-15(9-16(24-25)20(21,22)23)18(28)26-14-7-8-17(26)19(11-14,12-27)10-13-5-3-2-4-6-13/h2-6,9,14,17,27H,7-8,10-12H2,1H3/t14-,17+,19-/m0/s1
InChIKeyNBRACSNQDVTWSI-YJLNNSPDSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 146040260) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)cc1C(=O)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is NBRACSNQDVTWSI-YJLNNSPDSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-25-15(9-16(24-25)20(21,22)23)18(28)26-14-7-8-17(26)19(11-14,12-27)10-13-5-3-2-4-6-13/h2-6,9,14,17,27H,7-8,10-12H2,1H3/t14-,17+,19-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 393.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 146040260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).