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

C22H31F2N3O3S — CID 10297963

IUPAC1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
SMILESCN(C(=O)NC1CCC(c2cc(F)cc(F)c2)CC1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C22H31F2N3O3S/c1-26(20-8-10-27(11-9-20)31(29,30)21-6-7-21)22(28)25-19-4-2-15(3-5-19)16-12-17(23)14-18(24)13-16/h12-15,19-21H,2-11H2,1H3,(H,25,28)
InChIKeyIIIYKGLRYXCOFR-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.59
Rot. Bonds5

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

1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea (PubChem CID 10297963) has the molecular formula C22H31F2N3O3S and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
PubChem CID10297963
Molecular FormulaC22H31F2N3O3S
Molecular Weight455.57 g/mol
Exact Mass455.21
IUPAC Name1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
SMILESCN(C(=O)NC1CCC(c2cc(F)cc(F)c2)CC1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C22H31F2N3O3S/c1-26(20-8-10-27(11-9-20)31(29,30)21-6-7-21)22(28)25-19-4-2-15(3-5-19)16-12-17(23)14-18(24)13-16/h12-15,19-21H,2-11H2,1H3,(H,25,28)
InChIKeyIIIYKGLRYXCOFR-UHFFFAOYSA-N
XLogP3.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The IUPAC name of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea (CID 10297963) is 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea.
What is the SMILES notation for 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The canonical SMILES for 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea is CN(C(=O)NC1CCC(c2cc(F)cc(F)c2)CC1)C1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The InChIKey is IIIYKGLRYXCOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O3S/c1-26(20-8-10-27(11-9-20)31(29,30)21-6-7-21)22(28)25-19-4-2-15(3-5-19)16-12-17(23)14-18(24)13-16/h12-15,19-21H,2-11H2,1H3,(H,25,28).
What are the key properties of 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea has a molecular weight of 455.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea is sourced from PubChem (CID 10297963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).