[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

C19H27F3N2O2 — CID 175282953

IUPAC[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)C1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H27F3N2O2/c1-12(14-9-15(19(20,21)22)11-16(23)10-14)13-5-7-24(8-6-13)26-17(25)18(2,3)4/h9-13H,5-8,23H2,1-4H3
InChIKeyZPDPJYMOUOVKDO-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.61
Rot. Bonds3

About [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175282953) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175282953
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)C1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H27F3N2O2/c1-12(14-9-15(19(20,21)22)11-16(23)10-14)13-5-7-24(8-6-13)26-17(25)18(2,3)4/h9-13H,5-8,23H2,1-4H3
InChIKeyZPDPJYMOUOVKDO-UHFFFAOYSA-N
XLogP4.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 175282953) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(c1cc(N)cc(C(F)(F)F)c1)C1CCN(OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZPDPJYMOUOVKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-12(14-9-15(19(20,21)22)11-16(23)10-14)13-5-7-24(8-6-13)26-17(25)18(2,3)4/h9-13H,5-8,23H2,1-4H3.
What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 372.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175282953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).