1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C16H29F3N4O3S — CID 78889505

IUPAC1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C16H29F3N4O3S/c1-2-9-27(25,26)23-7-4-14(5-8-23)21-15(24)20-10-13-3-6-22(11-13)12-16(17,18)19/h13-14H,2-12H2,1H3,(H2,20,21,24)
InChIKeyFMAULUWFYKJJNB-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.37
Rot. Bonds7

About 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 78889505) has the molecular formula C16H29F3N4O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID78889505
Molecular FormulaC16H29F3N4O3S
Molecular Weight414.49 g/mol
Exact Mass414.19
IUPAC Name1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C16H29F3N4O3S/c1-2-9-27(25,26)23-7-4-14(5-8-23)21-15(24)20-10-13-3-6-22(11-13)12-16(17,18)19/h13-14H,2-12H2,1H3,(H2,20,21,24)
InChIKeyFMAULUWFYKJJNB-UHFFFAOYSA-N
XLogP1.37
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 78889505) is 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CCCS(=O)(=O)N1CCC(NC(=O)NCC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is FMAULUWFYKJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O3S/c1-2-9-27(25,26)23-7-4-14(5-8-23)21-15(24)20-10-13-3-6-22(11-13)12-16(17,18)19/h13-14H,2-12H2,1H3,(H2,20,21,24).
What are the key properties of 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 414.49 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 78889505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).