3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea

C22H33F2N3O3S — CID 20610128

IUPAC3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
SMILESCC(C)S(=O)(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H33F2N3O3S/c1-15(2)31(29,30)27-10-8-21(9-11-27)26(3)22(28)25-20-6-4-16(5-7-20)17-12-18(23)14-19(24)13-17/h12-16,20-21H,4-11H2,1-3H3,(H,25,28)
InChIKeyHZAVMVXMVWXTRR-UHFFFAOYSA-N
MW457.59 g/mol
LogP3.84
Rot. Bonds5

About 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea

3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea (PubChem CID 20610128) has the molecular formula C22H33F2N3O3S and a molecular weight of 457.59 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
PubChem CID20610128
Molecular FormulaC22H33F2N3O3S
Molecular Weight457.59 g/mol
Exact Mass457.22
IUPAC Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
SMILESCC(C)S(=O)(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H33F2N3O3S/c1-15(2)31(29,30)27-10-8-21(9-11-27)26(3)22(28)25-20-6-4-16(5-7-20)17-12-18(23)14-19(24)13-17/h12-16,20-21H,4-11H2,1-3H3,(H,25,28)
InChIKeyHZAVMVXMVWXTRR-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea (CID 20610128) is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea is CC(C)S(=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-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea?
The InChIKey is HZAVMVXMVWXTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O3S/c1-15(2)31(29,30)27-10-8-21(9-11-27)26(3)22(28)25-20-6-4-16(5-7-20)17-12-18(23)14-19(24)13-17/h12-16,20-21H,4-11H2,1-3H3,(H,25,28).
What are the key properties of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea?
3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea has a molecular weight of 457.59 g/mol, XLogP of 3.84, 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-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 20610128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).