3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea

C21H31F2N3O3S — CID 10203845

IUPAC3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
SMILESCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H31F2N3O3S/c1-3-30(28,29)26-10-8-20(9-11-26)25(2)21(27)24-19-6-4-15(5-7-19)16-12-17(22)14-18(23)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,24,27)
InChIKeyALOWGHBVYUDPGD-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.45
Rot. Bonds5

About 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea

3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea (PubChem CID 10203845) has the molecular formula C21H31F2N3O3S and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
PubChem CID10203845
Molecular FormulaC21H31F2N3O3S
Molecular Weight443.56 g/mol
Exact Mass443.21
IUPAC Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
SMILESCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H31F2N3O3S/c1-3-30(28,29)26-10-8-20(9-11-26)25(2)21(27)24-19-6-4-15(5-7-19)16-12-17(22)14-18(23)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,24,27)
InChIKeyALOWGHBVYUDPGD-UHFFFAOYSA-N
XLogP3.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10159722
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
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
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
1-[1-[4-[Benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-methyl-1-propylurea
CID 76319944

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea (CID 10203845) is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea is CCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The InChIKey is ALOWGHBVYUDPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O3S/c1-3-30(28,29)26-10-8-20(9-11-26)25(2)21(27)24-19-6-4-15(5-7-19)16-12-17(22)14-18(23)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,24,27).
What are the key properties of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
3-[4-(3,5-difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea has a molecular weight of 443.56 g/mol, XLogP of 3.45, 5 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-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea is sourced from PubChem (CID 10203845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).