(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide

C21H23ClFN3O — CID 34999381

IUPAC(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN3O/c22-20-4-2-1-3-17(20)5-10-21(27)24-11-12-25-13-15-26(16-14-25)19-8-6-18(23)7-9-19/h1-10H,11-16H2,(H,24,27)/b10-5+
InChIKeyJJUXNUIDOOGHSD-BJMVGYQFSA-N
MW387.89 g/mol
LogP3.43
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide (PubChem CID 34999381) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
PubChem CID34999381
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN3O/c22-20-4-2-1-3-17(20)5-10-21(27)24-11-12-25-13-15-26(16-14-25)19-8-6-18(23)7-9-19/h1-10H,11-16H2,(H,24,27)/b10-5+
InChIKeyJJUXNUIDOOGHSD-BJMVGYQFSA-N
XLogP3.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide (CID 34999381) is (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The InChIKey is JJUXNUIDOOGHSD-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c22-20-4-2-1-3-17(20)5-10-21(27)24-11-12-25-13-15-26(16-14-25)19-8-6-18(23)7-9-19/h1-10H,11-16H2,(H,24,27)/b10-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide has a molecular weight of 387.89 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 34999381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).