(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide

C26H31Cl2FN4O2 — CID 44529135

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C26H31Cl2FN4O2/c27-23-9-7-19(17-24(23)28)8-10-25(34)30-13-2-1-3-14-33-15-11-21(12-16-33)31-26(35)32-22-6-4-5-20(29)18-22/h4-10,17-18,21H,1-3,11-16H2,(H,30,34)(H2,31,32,35)/b10-8+
InChIKeyDTPVHWKSDGZSNS-CSKARUKUSA-N
MW521.46 g/mol
LogP5.72
Rot. Bonds10

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529135) has the molecular formula C26H31Cl2FN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529135
Molecular FormulaC26H31Cl2FN4O2
Molecular Weight521.46 g/mol
Exact Mass520.18
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C26H31Cl2FN4O2/c27-23-9-7-19(17-24(23)28)8-10-25(34)30-13-2-1-3-14-33-15-11-21(12-16-33)31-26(35)32-22-6-4-5-20(29)18-22/h4-10,17-18,21H,1-3,11-16H2,(H,30,34)(H2,31,32,35)/b10-8+
InChIKeyDTPVHWKSDGZSNS-CSKARUKUSA-N
XLogP5.72
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.72
H-Bond Donors ≤ 53
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 (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529135) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is DTPVHWKSDGZSNS-CSKARUKUSA-N. The full InChI is InChI=1S/C26H31Cl2FN4O2/c27-23-9-7-19(17-24(23)28)8-10-25(34)30-13-2-1-3-14-33-15-11-21(12-16-33)31-26(35)32-22-6-4-5-20(29)18-22/h4-10,17-18,21H,1-3,11-16H2,(H,30,34)(H2,31,32,35)/b10-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 521.46 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).