1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea

C22H27ClFN3O — CID 23609204

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H27ClFN3O/c1-15-3-4-16(2)18(11-15)14-27-9-7-17(8-10-27)13-25-22(28)26-19-5-6-21(24)20(23)12-19/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H2,25,26,28)
InChIKeyUERPRDFAJRYSTQ-UHFFFAOYSA-N
MW403.93 g/mol
LogP5.13
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea

1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 23609204) has the molecular formula C22H27ClFN3O and a molecular weight of 403.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID23609204
Molecular FormulaC22H27ClFN3O
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H27ClFN3O/c1-15-3-4-16(2)18(11-15)14-27-9-7-17(8-10-27)13-25-22(28)26-19-5-6-21(24)20(23)12-19/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H2,25,26,28)
InChIKeyUERPRDFAJRYSTQ-UHFFFAOYSA-N
XLogP5.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 23609204) is 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(F)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is UERPRDFAJRYSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O/c1-15-3-4-16(2)18(11-15)14-27-9-7-17(8-10-27)13-25-22(28)26-19-5-6-21(24)20(23)12-19/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 403.93 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 23609204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).