N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide

C20H17Cl3FN3O2 — CID 44529380

IUPACN-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H17Cl3FN3O2/c21-15-4-1-13(11-16(15)22)2-6-19(28)26-7-9-27(10-8-26)20(29)25-14-3-5-18(24)17(23)12-14/h1-6,11-12H,7-10H2,(H,25,29)/b6-2+
InChIKeyJUALGPOGKIFYGB-QHHAFSJGSA-N
MW456.73 g/mol
LogP5.18
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide (PubChem CID 44529380) has the molecular formula C20H17Cl3FN3O2 and a molecular weight of 456.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide
PubChem CID44529380
Molecular FormulaC20H17Cl3FN3O2
Molecular Weight456.73 g/mol
Exact Mass455.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H17Cl3FN3O2/c21-15-4-1-13(11-16(15)22)2-6-19(28)26-7-9-27(10-8-26)20(29)25-14-3-5-18(24)17(23)12-14/h1-6,11-12H,7-10H2,(H,25,29)/b6-2+
InChIKeyJUALGPOGKIFYGB-QHHAFSJGSA-N
XLogP5.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
4-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509036
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
N-(4-acetamidophenyl)-4-(3-chloro-4-fluorophenyl)piperazine-1-carboxamide
CID 113113323
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide
CID 37442444
(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922074
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
N-(3-chloro-4-fluorophenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7364521

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide (CID 44529380) is N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide?
The InChIKey is JUALGPOGKIFYGB-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H17Cl3FN3O2/c21-15-4-1-13(11-16(15)22)2-6-19(28)26-7-9-27(10-8-26)20(29)25-14-3-5-18(24)17(23)12-14/h1-6,11-12H,7-10H2,(H,25,29)/b6-2+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide has a molecular weight of 456.73 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide is sourced from PubChem (CID 44529380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).