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

C21H32FN3O3S — CID 10202657

IUPAC3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCC(C)(c2cccc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H32FN3O3S/c1-21(16-5-4-6-17(22)15-16)11-7-18(8-12-21)23-20(26)24(2)19-9-13-25(14-10-19)29(3,27)28/h4-6,15,18-19H,7-14H2,1-3H3,(H,23,26)
InChIKeyXGFYODZGZRXTEK-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.09
Rot. Bonds4

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

3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10202657) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10202657
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCC(C)(c2cccc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H32FN3O3S/c1-21(16-5-4-6-17(22)15-16)11-7-18(8-12-21)23-20(26)24(2)19-9-13-25(14-10-19)29(3,27)28/h4-6,15,18-19H,7-14H2,1-3H3,(H,23,26)
InChIKeyXGFYODZGZRXTEK-UHFFFAOYSA-N
XLogP3.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-[1-[4-[Benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-methyl-urea
CID 478439
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
1-(1-Acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
CID 10293988
1-Cyclohexyl-3-{3-[4-(4-fluoro-benzyl)-piperidin-1-yl]-propyl}-urea
CID 22393436
Benzenesulfonamide, N-[4-[4-[ethyl[(methylamino)carbonyl]amino]-1-piperidinyl]-2-phenylbutyl]-N-methyl-
CID 486608
1-Cyclohexyl-3-(1-phenylmethanesulfonyl-piperidin-4-yl)-urea
CID 645563
1-Cyclohexyl-3-(2-(1-((4-fluoro-2-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)urea
CID 18574617
1-[1-[4-[Benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-methyl-1-propylurea
CID 76319944
3-{[(benzylsulfonyl)amino]methyl}-N-cyclohexylpiperidine-1-carboxamide
CID 16189516

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10202657) is 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCC(C)(c2cccc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is XGFYODZGZRXTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-21(16-5-4-6-17(22)15-16)11-7-18(8-12-21)23-20(26)24(2)19-9-13-25(14-10-19)29(3,27)28/h4-6,15,18-19H,7-14H2,1-3H3,(H,23,26).
What are the key properties of 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 425.57 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10202657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).