1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea

C27H26F4N4O5 — CID 167026301

IUPAC1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2C(F)(F)F)C1=O
InChIInChI=1S/C27H26F4N4O5/c1-14-3-8-21(18-6-4-16(28)12-20(18)27(29,30)31)35(14)22(36)13-34-23(37)26(40-25(34)39)10-9-15-11-17(5-7-19(15)26)33-24(38)32-2/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,32,33,38)
InChIKeyYIAITPSDVDYYOP-UHFFFAOYSA-N
MW562.52 g/mol
LogP4.47
Rot. Bonds4

About 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea

1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (PubChem CID 167026301) has the molecular formula C27H26F4N4O5 and a molecular weight of 562.52 g/mol. Its IUPAC name is 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
PubChem CID167026301
Molecular FormulaC27H26F4N4O5
Molecular Weight562.52 g/mol
Exact Mass562.18
IUPAC Name1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2C(F)(F)F)C1=O
InChIInChI=1S/C27H26F4N4O5/c1-14-3-8-21(18-6-4-16(28)12-20(18)27(29,30)31)35(14)22(36)13-34-23(37)26(40-25(34)39)10-9-15-11-17(5-7-19(15)26)33-24(38)32-2/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,32,33,38)
InChIKeyYIAITPSDVDYYOP-UHFFFAOYSA-N
XLogP4.47
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
The IUPAC name of 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (CID 167026301) is 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea.
What is the SMILES notation for 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
The canonical SMILES for 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2C(F)(F)F)C1=O.
What is the InChIKey of 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
The InChIKey is YIAITPSDVDYYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O5/c1-14-3-8-21(18-6-4-16(28)12-20(18)27(29,30)31)35(14)22(36)13-34-23(37)26(40-25(34)39)10-9-15-11-17(5-7-19(15)26)33-24(38)32-2/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,32,33,38).
What are the key properties of 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea has a molecular weight of 562.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is sourced from PubChem (CID 167026301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).