2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

C15H20F3N3O — CID 165129827

IUPAC2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
SMILESCNc1cc(N2CC3(C(C)(C)O)CC2C3)cnc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O/c1-13(2,22)14-5-10(6-14)21(8-14)9-4-11(19-3)12(20-7-9)15(16,17)18/h4,7,10,19,22H,5-6,8H2,1-3H3
InChIKeyBQVXHGALRSQTBM-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.88
Rot. Bonds3

About 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol (PubChem CID 165129827) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
PubChem CID165129827
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
SMILESCNc1cc(N2CC3(C(C)(C)O)CC2C3)cnc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O/c1-13(2,22)14-5-10(6-14)21(8-14)9-4-11(19-3)12(20-7-9)15(16,17)18/h4,7,10,19,22H,5-6,8H2,1-3H3
InChIKeyBQVXHGALRSQTBM-UHFFFAOYSA-N
XLogP2.88
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol (CID 165129827) is 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol is CNc1cc(N2CC3(C(C)(C)O)CC2C3)cnc1C(F)(F)F.
What is the InChIKey of 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
The InChIKey is BQVXHGALRSQTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-13(2,22)14-5-10(6-14)21(8-14)9-4-11(19-3)12(20-7-9)15(16,17)18/h4,7,10,19,22H,5-6,8H2,1-3H3.
What are the key properties of 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol has a molecular weight of 315.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol is sourced from PubChem (CID 165129827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).