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

C17H17F3N8O — CID 169344000

IUPAC3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN1CCN(C(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N8O/c1-27-4-6-28(7-5-27)16(29)13-3-2-12(8-14(13)17(18,19)20)22-10-11(9-21)15-23-25-26-24-15/h2-3,8,10,22H,4-7H2,1H3,(H,23,24,25,26)
InChIKeyCHUVNZIVGHCUKE-UHFFFAOYSA-N
MW406.37 g/mol
LogP1.58
Rot. Bonds4

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

3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344000) has the molecular formula C17H17F3N8O and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344000
Molecular FormulaC17H17F3N8O
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN1CCN(C(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N8O/c1-27-4-6-28(7-5-27)16(29)13-3-2-12(8-14(13)17(18,19)20)22-10-11(9-21)15-23-25-26-24-15/h2-3,8,10,22H,4-7H2,1H3,(H,23,24,25,26)
InChIKeyCHUVNZIVGHCUKE-UHFFFAOYSA-N
XLogP1.58
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 51.58
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-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344000) is 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CN1CCN(C(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is CHUVNZIVGHCUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N8O/c1-27-4-6-28(7-5-27)16(29)13-3-2-12(8-14(13)17(18,19)20)22-10-11(9-21)15-23-25-26-24-15/h2-3,8,10,22H,4-7H2,1H3,(H,23,24,25,26).
What are the key properties of 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 406.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).