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

C19H29FN4O3S — CID 10112368

IUPAC3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cccc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H29FN4O3S/c1-22(17-8-12-24(13-9-17)28(2,26)27)19(25)21-16-6-10-23(11-7-16)18-5-3-4-15(20)14-18/h3-5,14,16-17H,6-13H2,1-2H3,(H,21,25)
InChIKeyMKSFQIVKJRWWAJ-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.86
Rot. Bonds4

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

3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10112368) has the molecular formula C19H29FN4O3S and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10112368
Molecular FormulaC19H29FN4O3S
Molecular Weight412.53 g/mol
Exact Mass412.19
IUPAC Name3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cccc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H29FN4O3S/c1-22(17-8-12-24(13-9-17)28(2,26)27)19(25)21-16-6-10-23(11-7-16)18-5-3-4-15(20)14-18/h3-5,14,16-17H,6-13H2,1-2H3,(H,21,25)
InChIKeyMKSFQIVKJRWWAJ-UHFFFAOYSA-N
XLogP1.86
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10112368) is 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCN(c2cccc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is MKSFQIVKJRWWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3S/c1-22(17-8-12-24(13-9-17)28(2,26)27)19(25)21-16-6-10-23(11-7-16)18-5-3-4-15(20)14-18/h3-5,14,16-17H,6-13H2,1-2H3,(H,21,25).
What are the key properties of 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 412.53 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10112368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).