(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C24H27FN4O — CID 108854968

IUPAC(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCC(C)(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O/c1-24(2,3)21-6-4-5-7-22(21)27-17-18(16-26)23(30)29-14-12-28(13-15-29)20-10-8-19(25)9-11-20/h4-11,17,27H,12-15H2,1-3H3/b18-17-
InChIKeyNTGPDADZOZKTOU-ZCXUNETKSA-N
MW406.51 g/mol
LogP4.29
Rot. Bonds4

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

(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 108854968) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID108854968
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCC(C)(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O/c1-24(2,3)21-6-4-5-7-22(21)27-17-18(16-26)23(30)29-14-12-28(13-15-29)20-10-8-19(25)9-11-20/h4-11,17,27H,12-15H2,1-3H3/b18-17-
InChIKeyNTGPDADZOZKTOU-ZCXUNETKSA-N
XLogP4.29
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.29
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-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
CID 108841219
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108854800
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854831
(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854829
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-(N-methylanilino)prop-2-enenitrile
CID 108854878
tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108855096
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855067

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 108854968) is (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is CC(C)(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is NTGPDADZOZKTOU-ZCXUNETKSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-24(2,3)21-6-4-5-7-22(21)27-17-18(16-26)23(30)29-14-12-28(13-15-29)20-10-8-19(25)9-11-20/h4-11,17,27H,12-15H2,1-3H3/b18-17-.
What are the key properties of (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 406.51 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 108854968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).