(Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide

C21H22FN5O — CID 47018835

IUPAC(Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide
SMILESCCC(CNC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C)c1ccccc1
InChIInChI=1S/C21H22FN5O/c1-3-17(18-7-5-4-6-8-18)14-23-21(28)20(27-15(2)24-25-26-27)13-16-9-11-19(22)12-10-16/h4-13,17H,3,14H2,1-2H3,(H,23,28)/b20-13-
InChIKeyNGDWURBTXVHHHZ-MOSHPQCFSA-N
MW379.44 g/mol
LogP3.43
Rot. Bonds7

About (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide

(Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide (PubChem CID 47018835) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide
PubChem CID47018835
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name(Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide
SMILESCCC(CNC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C)c1ccccc1
InChIInChI=1S/C21H22FN5O/c1-3-17(18-7-5-4-6-8-18)14-23-21(28)20(27-15(2)24-25-26-27)13-16-9-11-19(22)12-10-16/h4-13,17H,3,14H2,1-2H3,(H,23,28)/b20-13-
InChIKeyNGDWURBTXVHHHZ-MOSHPQCFSA-N
XLogP3.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide (CID 47018835) is (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide is CCC(CNC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C)c1ccccc1.
What is the InChIKey of (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide?
The InChIKey is NGDWURBTXVHHHZ-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-3-17(18-7-5-4-6-8-18)14-23-21(28)20(27-15(2)24-25-26-27)13-16-9-11-19(22)12-10-16/h4-13,17H,3,14H2,1-2H3,(H,23,28)/b20-13-.
What are the key properties of (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide?
(Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(2-phenylbutyl)prop-2-enamide is sourced from PubChem (CID 47018835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).