3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

C20H29F2N3O3S — CID 10159722

IUPAC3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCC(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H29F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h11-14,18-19H,3-10H2,1-2H3,(H,23,26)
InChIKeyXGSJCRILDXIDLU-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10159722) has the molecular formula C20H29F2N3O3S and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10159722
Molecular FormulaC20H29F2N3O3S
Molecular Weight429.53 g/mol
Exact Mass429.19
IUPAC Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCC(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H29F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h11-14,18-19H,3-10H2,1-2H3,(H,23,26)
InChIKeyXGSJCRILDXIDLU-UHFFFAOYSA-N
XLogP3.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.06
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
1-(1-Butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
CID 10112931
1-(1-Acetylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea
CID 10155286
3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
CID 10272799
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
1-Cyclohexyl-3-(1-phenylmethanesulfonyl-piperidin-4-yl)-urea
CID 645563
3-{[(benzylsulfonyl)amino]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide
CID 16189502
3-{[(benzylsulfonyl)amino]methyl}-N-cyclohexylpiperidine-1-carboxamide
CID 16189516

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10159722) is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCC(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is XGSJCRILDXIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h11-14,18-19H,3-10H2,1-2H3,(H,23,26).
What are the key properties of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 429.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10159722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).