4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide

C26H30Cl2F2N4O2 — CID 44529264

IUPAC4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C26H30Cl2F2N4O2/c27-23-7-5-19(15-24(23)28)6-8-25(35)31-9-3-1-2-4-10-33-11-13-34(14-12-33)26(36)32-22-17-20(29)16-21(30)18-22/h5-8,15-18H,1-4,9-14H2,(H,31,35)(H,32,36)/b8-6+
InChIKeyNGKRPBCWQMZBED-SOFGYWHQSA-N
MW539.45 g/mol
LogP5.81
Rot. Bonds10

About 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide

4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide (PubChem CID 44529264) has the molecular formula C26H30Cl2F2N4O2 and a molecular weight of 539.45 g/mol. Its IUPAC name is 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide
PubChem CID44529264
Molecular FormulaC26H30Cl2F2N4O2
Molecular Weight539.45 g/mol
Exact Mass538.17
IUPAC Name4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C26H30Cl2F2N4O2/c27-23-7-5-19(15-24(23)28)6-8-25(35)31-9-3-1-2-4-10-33-11-13-34(14-12-33)26(36)32-22-17-20(29)16-21(30)18-22/h5-8,15-18H,1-4,9-14H2,(H,31,35)(H,32,36)/b8-6+
InChIKeyNGKRPBCWQMZBED-SOFGYWHQSA-N
XLogP5.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide (CID 44529264) is 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is NGKRPBCWQMZBED-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H30Cl2F2N4O2/c27-23-7-5-19(15-24(23)28)6-8-25(35)31-9-3-1-2-4-10-33-11-13-34(14-12-33)26(36)32-22-17-20(29)16-21(30)18-22/h5-8,15-18H,1-4,9-14H2,(H,31,35)(H,32,36)/b8-6+.
What are the key properties of 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide?
4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 539.45 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-(3,5-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 44529264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).