(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile

C18H22FN5O — CID 108820078

IUPAC(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)N1CCNCC1
InChIInChI=1S/C18H22FN5O/c19-16-3-1-2-4-17(16)23-11-9-22(10-12-23)14-15(13-20)18(25)24-7-5-21-6-8-24/h1-4,14,21H,5-12H2/b15-14-
InChIKeyXBOCPMPNQKFSLI-PFONDFGASA-N
MW343.41 g/mol
LogP0.79
Rot. Bonds3

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

(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108820078) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108820078
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)N1CCNCC1
InChIInChI=1S/C18H22FN5O/c19-16-3-1-2-4-17(16)23-11-9-22(10-12-23)14-15(13-20)18(25)24-7-5-21-6-8-24/h1-4,14,21H,5-12H2/b15-14-
InChIKeyXBOCPMPNQKFSLI-PFONDFGASA-N
XLogP0.79
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843847
(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108854654
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 9341037
1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid
CID 108819822
(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 2423313
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108859803
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846458
tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108855096
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108820078) is (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)N1CCNCC1.
What is the InChIKey of (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is XBOCPMPNQKFSLI-PFONDFGASA-N. The full InChI is InChI=1S/C18H22FN5O/c19-16-3-1-2-4-17(16)23-11-9-22(10-12-23)14-15(13-20)18(25)24-7-5-21-6-8-24/h1-4,14,21H,5-12H2/b15-14-.
What are the key properties of (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 343.41 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108820078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).