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

C17H24FN3O3S — CID 52651235

IUPAC1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)N(Cc2ccc(F)cc2)C2CC2)CC1
InChIInChI=1S/C17H24FN3O3S/c1-25(23,24)20-10-8-15(9-11-20)19-17(22)21(16-6-7-16)12-13-2-4-14(18)5-3-13/h2-5,15-16H,6-12H2,1H3,(H,19,22)
InChIKeyBJHVCORMQHIJKY-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.92
Rot. Bonds5

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

1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 52651235) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID52651235
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)N(Cc2ccc(F)cc2)C2CC2)CC1
InChIInChI=1S/C17H24FN3O3S/c1-25(23,24)20-10-8-15(9-11-20)19-17(22)21(16-6-7-16)12-13-2-4-14(18)5-3-13/h2-5,15-16H,6-12H2,1H3,(H,19,22)
InChIKeyBJHVCORMQHIJKY-UHFFFAOYSA-N
XLogP1.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea (CID 52651235) is 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea is CS(=O)(=O)N1CCC(NC(=O)N(Cc2ccc(F)cc2)C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is BJHVCORMQHIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-25(23,24)20-10-8-15(9-11-20)19-17(22)21(16-6-7-16)12-13-2-4-14(18)5-3-13/h2-5,15-16H,6-12H2,1H3,(H,19,22).
What are the key properties of 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea?
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 369.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 52651235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).