3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea

C21H26F2N4O3S — CID 10138917

IUPAC3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)CC1
InChIInChI=1S/C21H26F2N4O3S/c1-3-10-31(29,30)27-8-6-19(7-9-27)26(2)21(28)25-18-4-5-20(24-14-18)15-11-16(22)13-17(23)12-15/h4-5,11-14,19H,3,6-10H2,1-2H3,(H,25,28)
InChIKeyQQMACGWTDIYJTE-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.69
Rot. Bonds6

About 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea

3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea (PubChem CID 10138917) has the molecular formula C21H26F2N4O3S and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
PubChem CID10138917
Molecular FormulaC21H26F2N4O3S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)CC1
InChIInChI=1S/C21H26F2N4O3S/c1-3-10-31(29,30)27-8-6-19(7-9-27)26(2)21(28)25-18-4-5-20(24-14-18)15-11-16(22)13-17(23)12-15/h4-5,11-14,19H,3,6-10H2,1-2H3,(H,25,28)
InChIKeyQQMACGWTDIYJTE-UHFFFAOYSA-N
XLogP3.69
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea (CID 10138917) is 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea is CCCS(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)CC1.
What is the InChIKey of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea?
The InChIKey is QQMACGWTDIYJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3S/c1-3-10-31(29,30)27-8-6-19(7-9-27)26(2)21(28)25-18-4-5-20(24-14-18)15-11-16(22)13-17(23)12-15/h4-5,11-14,19H,3,6-10H2,1-2H3,(H,25,28).
What are the key properties of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea?
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea has a molecular weight of 452.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10138917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).