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

C27H32Cl2F2N4O3 — CID 44529184

IUPAC4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C27H32Cl2F2N4O3/c28-23-11-5-20(19-24(23)29)6-12-25(36)32-13-2-1-3-14-34-15-4-16-35(18-17-34)27(37)33-21-7-9-22(10-8-21)38-26(30)31/h5-12,19,26H,1-4,13-18H2,(H,32,36)(H,33,37)/b12-6+
InChIKeyQPNNRAMXKSXJRH-WUXMJOGZSA-N
MW569.48 g/mol
LogP6.13
Rot. Bonds11

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

4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 44529184) has the molecular formula C27H32Cl2F2N4O3 and a molecular weight of 569.48 g/mol. Its IUPAC name is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID44529184
Molecular FormulaC27H32Cl2F2N4O3
Molecular Weight569.48 g/mol
Exact Mass568.18
IUPAC Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C27H32Cl2F2N4O3/c28-23-11-5-20(19-24(23)29)6-12-25(36)32-13-2-1-3-14-34-15-4-16-35(18-17-34)27(37)33-21-7-9-22(10-8-21)38-26(30)31/h5-12,19,26H,1-4,13-18H2,(H,32,36)(H,33,37)/b12-6+
InChIKeyQPNNRAMXKSXJRH-WUXMJOGZSA-N
XLogP6.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.48
LogP ≤ 56.13
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]-1,4-diazepane-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]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide (CID 44529184) is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(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]-1,4-diazepane-1-carboxamide?
The InChIKey is QPNNRAMXKSXJRH-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H32Cl2F2N4O3/c28-23-11-5-20(19-24(23)29)6-12-25(36)32-13-2-1-3-14-34-15-4-16-35(18-17-34)27(37)33-21-7-9-22(10-8-21)38-26(30)31/h5-12,19,26H,1-4,13-18H2,(H,32,36)(H,33,37)/b12-6+.
What are the key properties of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 569.48 g/mol, XLogP of 6.13, 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]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 44529184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).