1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea

C16H22F3N3O3S — CID 132972715

IUPAC1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
SMILESCC1CN(S(C)(=O)=O)CCC1NC(=O)NCC(F)(F)c1cccc(F)c1
InChIInChI=1S/C16H22F3N3O3S/c1-11-9-22(26(2,24)25)7-6-14(11)21-15(23)20-10-16(18,19)12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,20,21,23)
InChIKeyUVANCBNJKRGCMZ-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.89
Rot. Bonds5

About 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea

1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 132972715) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
PubChem CID132972715
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
SMILESCC1CN(S(C)(=O)=O)CCC1NC(=O)NCC(F)(F)c1cccc(F)c1
InChIInChI=1S/C16H22F3N3O3S/c1-11-9-22(26(2,24)25)7-6-14(11)21-15(23)20-10-16(18,19)12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,20,21,23)
InChIKeyUVANCBNJKRGCMZ-UHFFFAOYSA-N
XLogP1.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
CID 10203845
(3R)-N-[(2S,3R)-2,3-diphenylcyclopropyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 118728608
1-Methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenylcyclohexyl)urea
CID 10111188
3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10159722
(R)-2-(2,5-difluorophenyl)-1-(1-(methylsulfonyl)piperidin-4-yl)ethanamine
CID 53324155
1-Cyclohexyl-3-(1-phenylmethanesulfonyl-piperidin-4-yl)-urea
CID 645563
3-{[(benzylsulfonyl)amino]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide
CID 16189502
1-Cyclohexyl-3-(2-(1-((4-fluoro-2-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)urea
CID 18574617
3-{[(benzylsulfonyl)amino]methyl}-N-cyclohexylpiperidine-1-carboxamide
CID 16189516
1-(Tert-butyl)-3-(2-(1-((4-fluoro-3-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)urea
CID 18574543
2-[2-(methanesulfonamido)ethyl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 45912577
2-[2-(methanesulfonamido)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 45912579

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea (CID 132972715) is 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea is CC1CN(S(C)(=O)=O)CCC1NC(=O)NCC(F)(F)c1cccc(F)c1.
What is the InChIKey of 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is UVANCBNJKRGCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-11-9-22(26(2,24)25)7-6-14(11)21-15(23)20-10-16(18,19)12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 393.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 132972715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).