[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea

C19H27Cl2FN4O — CID 175603611

IUPAC[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea
SMILESCC(c1cccc(Cl)c1Cl)(N1CCNCC1)C1(F)CCC(NC(N)=O)CC1
InChIInChI=1S/C19H27Cl2FN4O/c1-18(26-11-9-24-10-12-26,14-3-2-4-15(20)16(14)21)19(22)7-5-13(6-8-19)25-17(23)27/h2-4,13,24H,5-12H2,1H3,(H3,23,25,27)
InChIKeyQBPHJYQUNAPMNE-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.43
Rot. Bonds4

About [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea

[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea (PubChem CID 175603611) has the molecular formula C19H27Cl2FN4O and a molecular weight of 417.36 g/mol. Its IUPAC name is [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea.

Molecular Properties

Compound Name[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea
PubChem CID175603611
Molecular FormulaC19H27Cl2FN4O
Molecular Weight417.36 g/mol
Exact Mass416.15
IUPAC Name[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea
SMILESCC(c1cccc(Cl)c1Cl)(N1CCNCC1)C1(F)CCC(NC(N)=O)CC1
InChIInChI=1S/C19H27Cl2FN4O/c1-18(26-11-9-24-10-12-26,14-3-2-4-15(20)16(14)21)19(22)7-5-13(6-8-19)25-17(23)27/h2-4,13,24H,5-12H2,1H3,(H3,23,25,27)
InChIKeyQBPHJYQUNAPMNE-UHFFFAOYSA-N
XLogP3.43
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea 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-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea?
The IUPAC name of [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea (CID 175603611) is [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea.
What is the SMILES notation for [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea?
The canonical SMILES for [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea is CC(c1cccc(Cl)c1Cl)(N1CCNCC1)C1(F)CCC(NC(N)=O)CC1.
What is the InChIKey of [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea?
The InChIKey is QBPHJYQUNAPMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2FN4O/c1-18(26-11-9-24-10-12-26,14-3-2-4-15(20)16(14)21)19(22)7-5-13(6-8-19)25-17(23)27/h2-4,13,24H,5-12H2,1H3,(H3,23,25,27).
What are the key properties of [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea?
[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea has a molecular weight of 417.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea is sourced from PubChem (CID 175603611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).