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

C26H30Cl2FN3O2 — CID 44529272

IUPACN-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30Cl2FN3O2/c27-23-10-4-19(18-24(23)28)5-11-25(33)30-14-2-1-3-15-32-16-12-22(13-17-32)31-26(34)20-6-8-21(29)9-7-20/h4-11,18,22H,1-3,12-17H2,(H,30,33)(H,31,34)/b11-5+
InChIKeyRGTJOQKJFFUGHK-VZUCSPMQSA-N
MW506.45 g/mol
LogP5.33
Rot. Bonds10

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

N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 44529272) has the molecular formula C26H30Cl2FN3O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide
PubChem CID44529272
Molecular FormulaC26H30Cl2FN3O2
Molecular Weight506.45 g/mol
Exact Mass505.17
IUPAC NameN-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30Cl2FN3O2/c27-23-10-4-19(18-24(23)28)5-11-25(33)30-14-2-1-3-15-32-16-12-22(13-17-32)31-26(34)20-6-8-21(29)9-7-20/h4-11,18,22H,1-3,12-17H2,(H,30,33)(H,31,34)/b11-5+
InChIKeyRGTJOQKJFFUGHK-VZUCSPMQSA-N
XLogP5.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.33
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 N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide (CID 44529272) is N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide?
The InChIKey is RGTJOQKJFFUGHK-VZUCSPMQSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O2/c27-23-10-4-19(18-24(23)28)5-11-25(33)30-14-2-1-3-15-32-16-12-22(13-17-32)31-26(34)20-6-8-21(29)9-7-20/h4-11,18,22H,1-3,12-17H2,(H,30,33)(H,31,34)/b11-5+.
What are the key properties of N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide?
N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 506.45 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 44529272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).