3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea

C24H31F2N3O4S — CID 167457190

IUPAC3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
SMILESCc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCC(S(C)(=O)=O)CC2)c(OC(F)F)n1
InChIInChI=1S/C24H31F2N3O4S/c1-15(2)19-7-5-6-8-21(19)29(17-10-12-18(13-11-17)34(4,31)32)24(30)28-20-14-9-16(3)27-22(20)33-23(25)26/h5-9,14-15,17-18,23H,10-13H2,1-4H3,(H,28,30)
InChIKeyBUDPLFXQDBQVSI-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.51
Rot. Bonds7

About 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea

3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 167457190) has the molecular formula C24H31F2N3O4S and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
PubChem CID167457190
Molecular FormulaC24H31F2N3O4S
Molecular Weight495.59 g/mol
Exact Mass495.20
IUPAC Name3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
SMILESCc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCC(S(C)(=O)=O)CC2)c(OC(F)F)n1
InChIInChI=1S/C24H31F2N3O4S/c1-15(2)19-7-5-6-8-21(19)29(17-10-12-18(13-11-17)34(4,31)32)24(30)28-20-14-9-16(3)27-22(20)33-23(25)26/h5-9,14-15,17-18,23H,10-13H2,1-4H3,(H,28,30)
InChIKeyBUDPLFXQDBQVSI-UHFFFAOYSA-N
XLogP5.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
CID 171569522
3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(oxetan-3-yl)-1-(2-propan-2-ylphenyl)urea;ethane
CID 167456530
N-[3-[N-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]acetamide
CID 167456914
acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea
CID 167457250
2-[3-[N-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]acetamide
CID 167456647
3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
CID 167457161
ethyl 4-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylate
CID 171569519
1-cyclohexyl-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea;N-hydroxyformamide
CID 167456464
1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea
CID 167456637
1-(1-acetylazetidin-3-yl)-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167457101
5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid
CID 167456964
2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid
CID 167456990

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea?
The IUPAC name of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea (CID 167457190) is 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea is Cc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCC(S(C)(=O)=O)CC2)c(OC(F)F)n1.
What is the InChIKey of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea?
The InChIKey is BUDPLFXQDBQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O4S/c1-15(2)19-7-5-6-8-21(19)29(17-10-12-18(13-11-17)34(4,31)32)24(30)28-20-14-9-16(3)27-22(20)33-23(25)26/h5-9,14-15,17-18,23H,10-13H2,1-4H3,(H,28,30).
What are the key properties of 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea?
3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 495.59 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167457190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).