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

C25H29Cl2FN4O2 — CID 44529162

IUPAC4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C25H29Cl2FN4O2/c26-22-9-7-19(17-23(22)27)8-10-24(33)29-11-2-1-3-12-31-13-15-32(16-14-31)25(34)30-21-6-4-5-20(28)18-21/h4-10,17-18H,1-3,11-16H2,(H,29,33)(H,30,34)/b10-8+
InChIKeyNUCSYJBDJZSVQV-CSKARUKUSA-N
MW507.44 g/mol
LogP5.28
Rot. Bonds9

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

4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (PubChem CID 44529162) has the molecular formula C25H29Cl2FN4O2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
PubChem CID44529162
Molecular FormulaC25H29Cl2FN4O2
Molecular Weight507.44 g/mol
Exact Mass506.17
IUPAC Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C25H29Cl2FN4O2/c26-22-9-7-19(17-23(22)27)8-10-24(33)29-11-2-1-3-12-31-13-15-32(16-14-31)25(34)30-21-6-4-5-20(28)18-21/h4-10,17-18H,1-3,11-16H2,(H,29,33)(H,30,34)/b10-8+
InChIKeyNUCSYJBDJZSVQV-CSKARUKUSA-N
XLogP5.28
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 55.28
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'}

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

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Related Compounds

N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
CID 44529377
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
N-(3-fluorophenyl)-4-(3-hydroxypropyl)piperazine-1-carboxamide;hydroiodide
CID 173123175
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
4-[2-(4-chlorophenyl)ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113109928
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 45480771
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
(2E,4E)-5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ylpropyl)penta-2,4-dienamide
CID 10270426

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (CID 44529162) is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is NUCSYJBDJZSVQV-CSKARUKUSA-N. The full InChI is InChI=1S/C25H29Cl2FN4O2/c26-22-9-7-19(17-23(22)27)8-10-24(33)29-11-2-1-3-12-31-13-15-32(16-14-31)25(34)30-21-6-4-5-20(28)18-21/h4-10,17-18H,1-3,11-16H2,(H,29,33)(H,30,34)/b10-8+.
What are the key properties of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 507.44 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 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-(3-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 44529162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).