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

C19H28ClFN4O3S — CID 10160875

IUPAC3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2ccc(F)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H28ClFN4O3S/c1-23(15-7-11-25(12-8-15)29(2,27)28)19(26)22-14-5-9-24(10-6-14)16-3-4-18(21)17(20)13-16/h3-4,13-15H,5-12H2,1-2H3,(H,22,26)
InChIKeyQLLGDBSPFCBZLC-UHFFFAOYSA-N
MW446.98 g/mol
LogP2.51
Rot. Bonds4

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

3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10160875) has the molecular formula C19H28ClFN4O3S and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10160875
Molecular FormulaC19H28ClFN4O3S
Molecular Weight446.98 g/mol
Exact Mass446.16
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2ccc(F)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H28ClFN4O3S/c1-23(15-7-11-25(12-8-15)29(2,27)28)19(26)22-14-5-9-24(10-6-14)16-3-4-18(21)17(20)13-16/h3-4,13-15H,5-12H2,1-2H3,(H,22,26)
InChIKeyQLLGDBSPFCBZLC-UHFFFAOYSA-N
XLogP2.51
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10112368
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
CID 10139329
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
CID 10161574
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10181110
3-[1-(3,4-Dichlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10183204
3-[1-(3-Chlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10202875
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
CID 10275303
3-[1-(3,5-Dichlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10298415
1-Methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea
CID 20610104
3-[1-(2-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610110
3-[1-(3,4-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610111
3-[1-(4-Chlorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610118

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10160875) is 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCN(c2ccc(F)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is QLLGDBSPFCBZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O3S/c1-23(15-7-11-25(12-8-15)29(2,27)28)19(26)22-14-5-9-24(10-6-14)16-3-4-18(21)17(20)13-16/h3-4,13-15H,5-12H2,1-2H3,(H,22,26).
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 446.98 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).