tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate

C23H30FN5O3 — CID 108855096

IUPACtert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H30FN5O3/c1-23(2,3)32-22(31)29-10-8-26(9-11-29)17-18(16-25)21(30)28-14-12-27(13-15-28)20-6-4-19(24)5-7-20/h4-7,17H,8-15H2,1-3H3/b18-17-
InChIKeyMGYUNZOCMVZNJH-ZCXUNETKSA-N
MW443.52 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate

tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108855096) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108855096
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Nametert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H30FN5O3/c1-23(2,3)32-22(31)29-10-8-26(9-11-29)17-18(16-25)21(30)28-14-12-27(13-15-28)20-6-4-19(24)5-7-20/h4-7,17H,8-15H2,1-3H3/b18-17-
InChIKeyMGYUNZOCMVZNJH-ZCXUNETKSA-N
XLogP2.43
TPSA80.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854961
ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854768
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-(N-methylanilino)prop-2-enenitrile
CID 108854878
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854831
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 86852948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108855096) is tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is MGYUNZOCMVZNJH-ZCXUNETKSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-23(2,3)32-22(31)29-10-8-26(9-11-29)17-18(16-25)21(30)28-14-12-27(13-15-28)20-6-4-19(24)5-7-20/h4-7,17H,8-15H2,1-3H3/b18-17-.
What are the key properties of tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108855096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).