3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H15F3N8 — CID 169344740

IUPAC3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C18H15F3N8/c1-29(2)17-15(7-13(10-24-17)18(19,20)21)11-3-5-14(6-4-11)23-9-12(8-22)16-25-27-28-26-16/h3-7,9-10,23H,1-2H3,(H,25,26,27,28)
InChIKeyIYBXNFPSLGLENO-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.32
Rot. Bonds5

About 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344740) has the molecular formula C18H15F3N8 and a molecular weight of 400.37 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344740
Molecular FormulaC18H15F3N8
Molecular Weight400.37 g/mol
Exact Mass400.14
IUPAC Name3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C18H15F3N8/c1-29(2)17-15(7-13(10-24-17)18(19,20)21)11-3-5-14(6-4-11)23-9-12(8-22)16-25-27-28-26-16/h3-7,9-10,23H,1-2H3,(H,25,26,27,28)
InChIKeyIYBXNFPSLGLENO-UHFFFAOYSA-N
XLogP3.32
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.32
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-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344740) is 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CN(C)c1ncc(C(F)(F)F)cc1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is IYBXNFPSLGLENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8/c1-29(2)17-15(7-13(10-24-17)18(19,20)21)11-3-5-14(6-4-11)23-9-12(8-22)16-25-27-28-26-16/h3-7,9-10,23H,1-2H3,(H,25,26,27,28).
What are the key properties of 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 400.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).