[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate

C28H29Cl2FN4O3 — CID 90467021

IUPAC[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIInChI=1S/C28H29Cl2FN4O3/c29-23-7-4-8-25(26(23)30)35-15-13-34(14-16-35)12-2-1-11-33-28(37)38-21-9-10-22(24(31)18-21)19-5-3-6-20(17-19)27(32)36/h3-10,17-18H,1-2,11-16H2,(H2,32,36)(H,33,37)
InChIKeyZVKININMNUXUKG-UHFFFAOYSA-N
MW559.47 g/mol
LogP5.59
Rot. Bonds9

About [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate

[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90467021) has the molecular formula C28H29Cl2FN4O3 and a molecular weight of 559.47 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
PubChem CID90467021
Molecular FormulaC28H29Cl2FN4O3
Molecular Weight559.47 g/mol
Exact Mass558.16
IUPAC Name[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIInChI=1S/C28H29Cl2FN4O3/c29-23-7-4-8-25(26(23)30)35-15-13-34(14-16-35)12-2-1-11-33-28(37)38-21-9-10-22(24(31)18-21)19-5-3-6-20(17-19)27(32)36/h3-10,17-18H,1-2,11-16H2,(H2,32,36)(H,33,37)
InChIKeyZVKININMNUXUKG-UHFFFAOYSA-N
XLogP5.59
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
CID 85469680
[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 85470564
[4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
CID 90466573
[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90466574
[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]carbamate
CID 90467020
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butyl}-3-methoxy-benzamide
CID 10950176
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-1-methoxy-2-naphthamide
CID 10961938
N-{2-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-ethyl}-3-methoxy-benzamide
CID 11729231
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-2-methoxy-benzamide
CID 11774865
[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 85469681
(4-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride
CID 137652174
[3-(3-carbamoylphenyl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
CID 90466571

Frequently Asked Questions

What is the IUPAC name of [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (CID 90467021) is [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1.
What is the InChIKey of [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is ZVKININMNUXUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O3/c29-23-7-4-8-25(26(23)30)35-15-13-34(14-16-35)12-2-1-11-33-28(37)38-21-9-10-22(24(31)18-21)19-5-3-6-20(17-19)27(32)36/h3-10,17-18H,1-2,11-16H2,(H2,32,36)(H,33,37).
What are the key properties of [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 559.47 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).