1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea

C19H26F3N3O4S — CID 137402951

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H26F3N3O4S/c1-11(2)13-6-5-7-14(12(3)4)17(13)23-18(27)24-30(28,29)16-9-8-15(26)25(16)10-19(20,21)22/h5-7,11-12,16H,8-10H2,1-4H3,(H2,23,24,27)
InChIKeyQYSPUJIZWQBAHN-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.90
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea

1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea (PubChem CID 137402951) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea
PubChem CID137402951
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H26F3N3O4S/c1-11(2)13-6-5-7-14(12(3)4)17(13)23-18(27)24-30(28,29)16-9-8-15(26)25(16)10-19(20,21)22/h5-7,11-12,16H,8-10H2,1-4H3,(H2,23,24,27)
InChIKeyQYSPUJIZWQBAHN-UHFFFAOYSA-N
XLogP3.90
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea (CID 137402951) is 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1CC(F)(F)F.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
The InChIKey is QYSPUJIZWQBAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4S/c1-11(2)13-6-5-7-14(12(3)4)17(13)23-18(27)24-30(28,29)16-9-8-15(26)25(16)10-19(20,21)22/h5-7,11-12,16H,8-10H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea has a molecular weight of 449.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea is sourced from PubChem (CID 137402951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).