3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide

C26H30Cl3N3O2 — CID 44529305

IUPAC3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H30Cl3N3O2/c27-21-6-4-5-20(18-21)26(34)31-22-11-15-32(16-12-22)14-3-1-2-13-30-25(33)10-8-19-7-9-23(28)24(29)17-19/h4-10,17-18,22H,1-3,11-16H2,(H,30,33)(H,31,34)/b10-8+
InChIKeyPRNAWGIHOUEBCC-CSKARUKUSA-N
MW522.90 g/mol
LogP5.84
Rot. Bonds10

About 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide

3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide (PubChem CID 44529305) has the molecular formula C26H30Cl3N3O2 and a molecular weight of 522.90 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide
PubChem CID44529305
Molecular FormulaC26H30Cl3N3O2
Molecular Weight522.90 g/mol
Exact Mass521.14
IUPAC Name3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H30Cl3N3O2/c27-21-6-4-5-20(18-21)26(34)31-22-11-15-32(16-12-22)14-3-1-2-13-30-25(33)10-8-19-7-9-23(28)24(29)17-19/h4-10,17-18,22H,1-3,11-16H2,(H,30,33)(H,31,34)/b10-8+
InChIKeyPRNAWGIHOUEBCC-CSKARUKUSA-N
XLogP5.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 55.84
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 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide (CID 44529305) is 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide?
The InChIKey is PRNAWGIHOUEBCC-CSKARUKUSA-N. The full InChI is InChI=1S/C26H30Cl3N3O2/c27-21-6-4-5-20(18-21)26(34)31-22-11-15-32(16-12-22)14-3-1-2-13-30-25(33)10-8-19-7-9-23(28)24(29)17-19/h4-10,17-18,22H,1-3,11-16H2,(H,30,33)(H,31,34)/b10-8+.
What are the key properties of 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide?
3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide has a molecular weight of 522.90 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44529305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).