[(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

C15H19F3N4O — CID 139021938

IUPAC[(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1NC[C@@H]2C[C@@H]21)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O/c16-15(17,18)12-3-6-22(20-12)10-1-4-21(5-2-10)14(23)13-11-7-9(11)8-19-13/h3,6,9-11,13,19H,1-2,4-5,7-8H2/t9-,11-,13+/m0/s1
InChIKeyRLEAXMJHGYARMZ-XHVZSJERSA-N
MW328.34 g/mol
LogP1.67
Rot. Bonds2

About [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

[(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (PubChem CID 139021938) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
PubChem CID139021938
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name[(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1NC[C@@H]2C[C@@H]21)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O/c16-15(17,18)12-3-6-22(20-12)10-1-4-21(5-2-10)14(23)13-11-7-9(11)8-19-13/h3,6,9-11,13,19H,1-2,4-5,7-8H2/t9-,11-,13+/m0/s1
InChIKeyRLEAXMJHGYARMZ-XHVZSJERSA-N
XLogP1.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (CID 139021938) is [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is O=C([C@@H]1NC[C@@H]2C[C@@H]21)N1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is RLEAXMJHGYARMZ-XHVZSJERSA-N. The full InChI is InChI=1S/C15H19F3N4O/c16-15(17,18)12-3-6-22(20-12)10-1-4-21(5-2-10)14(23)13-11-7-9(11)8-19-13/h3,6,9-11,13,19H,1-2,4-5,7-8H2/t9-,11-,13+/m0/s1.
What are the key properties of [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
[(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 328.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 139021938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).