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

C21H31F2N3O3S — CID 10114357

IUPAC3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCC(C)(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H31F2N3O3S/c1-21(15-12-16(22)14-17(23)13-15)8-4-18(5-9-21)24-20(27)25(2)19-6-10-26(11-7-19)30(3,28)29/h12-14,18-19H,4-11H2,1-3H3,(H,24,27)
InChIKeyKGHGGESINDUNRD-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.23
Rot. Bonds4

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

3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10114357) has the molecular formula C21H31F2N3O3S and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10114357
Molecular FormulaC21H31F2N3O3S
Molecular Weight443.56 g/mol
Exact Mass443.21
IUPAC Name3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCC(C)(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H31F2N3O3S/c1-21(15-12-16(22)14-17(23)13-15)8-4-18(5-9-21)24-20(27)25(2)19-6-10-26(11-7-19)30(3,28)29/h12-14,18-19H,4-11H2,1-3H3,(H,24,27)
InChIKeyKGHGGESINDUNRD-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.23
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)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10114357) is 3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCC(C)(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is KGHGGESINDUNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O3S/c1-21(15-12-16(22)14-17(23)13-15)8-4-18(5-9-21)24-20(27)25(2)19-6-10-26(11-7-19)30(3,28)29/h12-14,18-19H,4-11H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[4-(3,5-difluorophenyl)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 443.56 g/mol, XLogP of 3.23, 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)-4-methylcyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10114357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).