2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid

C20H25FN4O3 — CID 108846458

IUPAC2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\N1CCN(c2ccccc2F)CC1)C(=O)O
InChIInChI=1S/C20H25FN4O3/c1-14(2)11-17(20(27)28)23-19(26)15(12-22)13-24-7-9-25(10-8-24)18-6-4-3-5-16(18)21/h3-6,13-14,17H,7-11H2,1-2H3,(H,23,26)(H,27,28)/b15-13-
InChIKeyONKNBIBCPOHNCW-SQFISAMPSA-N
MW388.44 g/mol
LogP1.97
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 108846458) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID108846458
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C(C#N)=C\N1CCN(c2ccccc2F)CC1)C(=O)O
InChIInChI=1S/C20H25FN4O3/c1-14(2)11-17(20(27)28)23-19(26)15(12-22)13-24-7-9-25(10-8-24)18-6-4-3-5-16(18)21/h3-6,13-14,17H,7-11H2,1-2H3,(H,23,26)(H,27,28)/b15-13-
InChIKeyONKNBIBCPOHNCW-SQFISAMPSA-N
XLogP1.97
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
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'}

Analyze 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108854654
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
CID 108845700
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108834578
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
(Z)-2-cyano-N-(1-phenylethyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108840162
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108859803
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843847
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid (CID 108846458) is 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)/C(C#N)=C\N1CCN(c2ccccc2F)CC1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is ONKNBIBCPOHNCW-SQFISAMPSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-14(2)11-17(20(27)28)23-19(26)15(12-22)13-24-7-9-25(10-8-24)18-6-4-3-5-16(18)21/h3-6,13-14,17H,7-11H2,1-2H3,(H,23,26)(H,27,28)/b15-13-.
What are the key properties of 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 388.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108846458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).