(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile

C23H25FN4O2 — CID 108855070

IUPAC(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1cccc(CCN/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4O2/c1-30-22-4-2-3-18(15-22)9-10-26-17-19(16-25)23(29)28-13-11-27(12-14-28)21-7-5-20(24)6-8-21/h2-8,15,17,26H,9-14H2,1H3/b19-17-
InChIKeyZXGUHQRNDONWAK-ZPHPHTNESA-N
MW408.48 g/mol
LogP2.72
Rot. Bonds7

About (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile

(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile (PubChem CID 108855070) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
PubChem CID108855070
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1cccc(CCN/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4O2/c1-30-22-4-2-3-18(15-22)9-10-26-17-19(16-25)23(29)28-13-11-27(12-14-28)21-7-5-20(24)6-8-21/h2-8,15,17,26H,9-14H2,1H3/b19-17-
InChIKeyZXGUHQRNDONWAK-ZPHPHTNESA-N
XLogP2.72
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854831
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855067
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948640
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862110
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
ethyl 1-[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831296
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843603
(Z)-2-cyano-N-cyclopentyl-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108835739
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile (CID 108855070) is (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile is COc1cccc(CCN/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile?
The InChIKey is ZXGUHQRNDONWAK-ZPHPHTNESA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-30-22-4-2-3-18(15-22)9-10-26-17-19(16-25)23(29)28-13-11-27(12-14-28)21-7-5-20(24)6-8-21/h2-8,15,17,26H,9-14H2,1H3/b19-17-.
What are the key properties of (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile?
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile has a molecular weight of 408.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108855070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).