1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea

C19H25F4N3O4S — CID 137402944

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H25F4N3O4S/c1-10(2)13-7-12(20)8-14(11(3)4)17(13)24-18(28)25-31(29,30)16-6-5-15(27)26(16)9-19(21,22)23/h7-8,10-11,16H,5-6,9H2,1-4H3,(H2,24,25,28)
InChIKeyPKTFIXFJDGQLCQ-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.03
Rot. Bonds6

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea (PubChem CID 137402944) has the molecular formula C19H25F4N3O4S and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea
PubChem CID137402944
Molecular FormulaC19H25F4N3O4S
Molecular Weight467.49 g/mol
Exact Mass467.15
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H25F4N3O4S/c1-10(2)13-7-12(20)8-14(11(3)4)17(13)24-18(28)25-31(29,30)16-6-5-15(27)26(16)9-19(21,22)23/h7-8,10-11,16H,5-6,9H2,1-4H3,(H2,24,25,28)
InChIKeyPKTFIXFJDGQLCQ-UHFFFAOYSA-N
XLogP4.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea (CID 137402944) is 1-[4-fluoro-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-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1CC(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
The InChIKey is PKTFIXFJDGQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N3O4S/c1-10(2)13-7-12(20)8-14(11(3)4)17(13)24-18(28)25-31(29,30)16-6-5-15(27)26(16)9-19(21,22)23/h7-8,10-11,16H,5-6,9H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea has a molecular weight of 467.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]sulfonylurea is sourced from PubChem (CID 137402944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).