1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one

C19H22F4N2O3 — CID 164717384

IUPAC1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CCC(=O)N1CC(OCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C19H22F4N2O3/c1-12-2-5-18(27)25(12)7-6-17(26)24-9-15(10-24)28-11-13-3-4-14(8-16(13)20)19(21,22)23/h3-4,8,12,15H,2,5-7,9-11H2,1H3
InChIKeyBHKMCZUZXHTEIA-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.97
Rot. Bonds6

About 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one

1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one (PubChem CID 164717384) has the molecular formula C19H22F4N2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
PubChem CID164717384
Molecular FormulaC19H22F4N2O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Name1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CCC(=O)N1CC(OCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C19H22F4N2O3/c1-12-2-5-18(27)25(12)7-6-17(26)24-9-15(10-24)28-11-13-3-4-14(8-16(13)20)19(21,22)23/h3-4,8,12,15H,2,5-7,9-11H2,1H3
InChIKeyBHKMCZUZXHTEIA-UHFFFAOYSA-N
XLogP2.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one (CID 164717384) is 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1CCC(=O)N1CC(OCc2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one?
The InChIKey is BHKMCZUZXHTEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N2O3/c1-12-2-5-18(27)25(12)7-6-17(26)24-9-15(10-24)28-11-13-3-4-14(8-16(13)20)19(21,22)23/h3-4,8,12,15H,2,5-7,9-11H2,1H3.
What are the key properties of 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one?
1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one has a molecular weight of 402.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 164717384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).