1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea

C20H27ClF3N3O4S — CID 137403009

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C20H27ClF3N3O4S/c1-11(2)14-8-13(21)9-15(12(3)4)17(14)25-19(29)26-32(30,31)16-6-5-7-27(18(16)28)10-20(22,23)24/h8-9,11-12,16H,5-7,10H2,1-4H3,(H2,25,26,29)
InChIKeyGXJQIHQQXUVFLP-UHFFFAOYSA-N
MW497.97 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea (PubChem CID 137403009) has the molecular formula C20H27ClF3N3O4S and a molecular weight of 497.97 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea
PubChem CID137403009
Molecular FormulaC20H27ClF3N3O4S
Molecular Weight497.97 g/mol
Exact Mass497.14
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C20H27ClF3N3O4S/c1-11(2)14-8-13(21)9-15(12(3)4)17(14)25-19(29)26-32(30,31)16-6-5-7-27(18(16)28)10-20(22,23)24/h8-9,11-12,16H,5-7,10H2,1-4H3,(H2,25,26,29)
InChIKeyGXJQIHQQXUVFLP-UHFFFAOYSA-N
XLogP4.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea (CID 137403009) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCCN(CC(F)(F)F)C1=O.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
The InChIKey is GXJQIHQQXUVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N3O4S/c1-11(2)14-8-13(21)9-15(12(3)4)17(14)25-19(29)26-32(30,31)16-6-5-7-27(18(16)28)10-20(22,23)24/h8-9,11-12,16H,5-7,10H2,1-4H3,(H2,25,26,29).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea has a molecular weight of 497.97 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea is sourced from PubChem (CID 137403009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).