N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide

C22H23FN4O3 — CID 37442444

IUPACN-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H23FN4O3/c1-24-21(29)17-5-2-16(3-6-17)4-11-20(28)26-12-14-27(15-13-26)22(30)25-19-9-7-18(23)8-10-19/h2-11H,12-15H2,1H3,(H,24,29)(H,25,30)/b11-4+
InChIKeyKSRUXODHEPISNH-NYYWCZLTSA-N
MW410.45 g/mol
LogP2.57
Rot. Bonds4

About N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide

N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide (PubChem CID 37442444) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide
PubChem CID37442444
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H23FN4O3/c1-24-21(29)17-5-2-16(3-6-17)4-11-20(28)26-12-14-27(15-13-26)22(30)25-19-9-7-18(23)8-10-19/h2-11H,12-15H2,1H3,(H,24,29)(H,25,30)/b11-4+
InChIKeyKSRUXODHEPISNH-NYYWCZLTSA-N
XLogP2.57
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55778658
N-[4-[(4-fluorophenyl)carbamoyl]phenyl]piperazine-1-carboxamide;hydrochloride
CID 158193978
4-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509036
N-[4-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
CID 47033018
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 44529380
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-[4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]acetamide
CID 36866079

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide (CID 37442444) is N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide is CNC(=O)c1ccc(/C=C/C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide?
The InChIKey is KSRUXODHEPISNH-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-24-21(29)17-5-2-16(3-6-17)4-11-20(28)26-12-14-27(15-13-26)22(30)25-19-9-7-18(23)8-10-19/h2-11H,12-15H2,1H3,(H,24,29)(H,25,30)/b11-4+.
What are the key properties of N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide is sourced from PubChem (CID 37442444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).