3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H18F3N7O — CID 169342644

IUPAC3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN1CCC(Oc2ccc(C(F)(F)F)cc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C17H18F3N7O/c1-27-6-4-13(5-7-27)28-15-3-2-12(17(18,19)20)8-14(15)22-10-11(9-21)16-23-25-26-24-16/h2-3,8,10,13,22H,4-7H2,1H3,(H,23,24,25,26)
InChIKeyVGAIHXDIKJKPEV-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.67
Rot. Bonds5

About 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342644) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342644
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN1CCC(Oc2ccc(C(F)(F)F)cc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C17H18F3N7O/c1-27-6-4-13(5-7-27)28-15-3-2-12(17(18,19)20)8-14(15)22-10-11(9-21)16-23-25-26-24-16/h2-3,8,10,13,22H,4-7H2,1H3,(H,23,24,25,26)
InChIKeyVGAIHXDIKJKPEV-UHFFFAOYSA-N
XLogP2.67
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342644) is 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CN1CCC(Oc2ccc(C(F)(F)F)cc2NC=C(C#N)c2nn[nH]n2)CC1.
What is the InChIKey of 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VGAIHXDIKJKPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-27-6-4-13(5-7-27)28-15-3-2-12(17(18,19)20)8-14(15)22-10-11(9-21)16-23-25-26-24-16/h2-3,8,10,13,22H,4-7H2,1H3,(H,23,24,25,26).
What are the key properties of 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 393.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).