(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

C26H29FN4O — CID 108848874

IUPAC(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H29FN4O/c1-19(21-7-6-20-4-2-3-5-22(20)16-21)29-26(32)23(17-28)18-30-12-14-31(15-13-30)25-10-8-24(27)9-11-25/h6-11,16,18-19H,2-5,12-15H2,1H3,(H,29,32)/b23-18-
InChIKeyVYYJCDNQILNIEG-NKFKGCMQSA-N
MW432.54 g/mol
LogP4.11
Rot. Bonds5

About (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (PubChem CID 108848874) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
PubChem CID108848874
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H29FN4O/c1-19(21-7-6-20-4-2-3-5-22(20)16-21)29-26(32)23(17-28)18-30-12-14-31(15-13-30)25-10-8-24(27)9-11-25/h6-11,16,18-19H,2-5,12-15H2,1H3,(H,29,32)/b23-18-
InChIKeyVYYJCDNQILNIEG-NKFKGCMQSA-N
XLogP4.11
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate
CID 108849133
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847382
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108849078
(Z)-2-cyano-N-(1-phenylethyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108840162
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848941
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9027998
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848777
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848786
methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate
CID 108848387
(Z)-2-cyano-3-(propylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848781
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (CID 108848874) is (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is CC(NC(=O)/C(C#N)=C\N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The InChIKey is VYYJCDNQILNIEG-NKFKGCMQSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-19(21-7-6-20-4-2-3-5-22(20)16-21)29-26(32)23(17-28)18-30-12-14-31(15-13-30)25-10-8-24(27)9-11-25/h6-11,16,18-19H,2-5,12-15H2,1H3,(H,29,32)/b23-18-.
What are the key properties of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide has a molecular weight of 432.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).