1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea

C20H23ClFN3O3S — CID 46884514

IUPAC1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClFN3O3S/c1-29(27,28)24-12-10-19(11-13-24)25(18-8-4-16(21)5-9-18)20(26)23-14-15-2-6-17(22)7-3-15/h2-9,19H,10-14H2,1H3,(H,23,26)
InChIKeyFLAHHLDGUCVQNT-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.62
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea

1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 46884514) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID46884514
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC Name1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClFN3O3S/c1-29(27,28)24-12-10-19(11-13-24)25(18-8-4-16(21)5-9-18)20(26)23-14-15-2-6-17(22)7-3-15/h2-9,19H,10-14H2,1H3,(H,23,26)
InChIKeyFLAHHLDGUCVQNT-UHFFFAOYSA-N
XLogP3.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 46884514) is 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea is CS(=O)(=O)N1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is FLAHHLDGUCVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-29(27,28)24-12-10-19(11-13-24)25(18-8-4-16(21)5-9-18)20(26)23-14-15-2-6-17(22)7-3-15/h2-9,19H,10-14H2,1H3,(H,23,26).
What are the key properties of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea?
1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 439.94 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 46884514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).