4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide

C26H30Cl2F2N4O3 — CID 44529164

IUPAC4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C26H30Cl2F2N4O3/c27-22-10-4-19(18-23(22)28)5-11-24(35)31-12-2-1-3-13-33-14-16-34(17-15-33)26(36)32-20-6-8-21(9-7-20)37-25(29)30/h4-11,18,25H,1-3,12-17H2,(H,31,35)(H,32,36)/b11-5+
InChIKeyHGZGLFFJVYSDKT-VZUCSPMQSA-N
MW555.45 g/mol
LogP5.74
Rot. Bonds11

About 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide

4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 44529164) has the molecular formula C26H30Cl2F2N4O3 and a molecular weight of 555.45 g/mol. Its IUPAC name is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID44529164
Molecular FormulaC26H30Cl2F2N4O3
Molecular Weight555.45 g/mol
Exact Mass554.17
IUPAC Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C26H30Cl2F2N4O3/c27-22-10-4-19(18-23(22)28)5-11-24(35)31-12-2-1-3-13-33-14-16-34(17-15-33)26(36)32-20-6-8-21(9-7-20)37-25(29)30/h4-11,18,25H,1-3,12-17H2,(H,31,35)(H,32,36)/b11-5+
InChIKeyHGZGLFFJVYSDKT-VZUCSPMQSA-N
XLogP5.74
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide (CID 44529164) is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is HGZGLFFJVYSDKT-VZUCSPMQSA-N. The full InChI is InChI=1S/C26H30Cl2F2N4O3/c27-22-10-4-19(18-23(22)28)5-11-24(35)31-12-2-1-3-13-33-14-16-34(17-15-33)26(36)32-20-6-8-21(9-7-20)37-25(29)30/h4-11,18,25H,1-3,12-17H2,(H,31,35)(H,32,36)/b11-5+.
What are the key properties of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 555.45 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44529164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).