methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C19H23F3N2O2 — CID 130187218

IUPACmethyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(c3cc(C(F)(F)F)ccc3C3CCNCC3)C[C@@H]12
InChIInChI=1S/C19H23F3N2O2/c1-26-18(25)17-14-9-24(10-15(14)17)16-8-12(19(20,21)22)2-3-13(16)11-4-6-23-7-5-11/h2-3,8,11,14-15,17,23H,4-7,9-10H2,1H3/t14-,15+,17?
InChIKeyGKZAOLUOQGIBJB-FKEKPDDDSA-N
MW368.40 g/mol
LogP3.03
Rot. Bonds3

About methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 130187218) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID130187218
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Namemethyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(c3cc(C(F)(F)F)ccc3C3CCNCC3)C[C@@H]12
InChIInChI=1S/C19H23F3N2O2/c1-26-18(25)17-14-9-24(10-15(14)17)16-8-12(19(20,21)22)2-3-13(16)11-4-6-23-7-5-11/h2-3,8,11,14-15,17,23H,4-7,9-10H2,1H3/t14-,15+,17?
InChIKeyGKZAOLUOQGIBJB-FKEKPDDDSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 130187218) is methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1[C@H]2CN(c3cc(C(F)(F)F)ccc3C3CCNCC3)C[C@@H]12.
What is the InChIKey of methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is GKZAOLUOQGIBJB-FKEKPDDDSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-26-18(25)17-14-9-24(10-15(14)17)16-8-12(19(20,21)22)2-3-13(16)11-4-6-23-7-5-11/h2-3,8,11,14-15,17,23H,4-7,9-10H2,1H3/t14-,15+,17?.
What are the key properties of methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 130187218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).