[1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate

C19H21F5N2O4 — CID 131982448

IUPAC[1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate
SMILESCC(=O)OCC1(N)CC(C(=O)N2CC(OCc3ccc(C(F)(F)F)c(F)c3F)C2)C1
InChIInChI=1S/C19H21F5N2O4/c1-10(27)30-9-18(25)4-12(5-18)17(28)26-6-13(7-26)29-8-11-2-3-14(19(22,23)24)16(21)15(11)20/h2-3,12-13H,4-9,25H2,1H3
InChIKeyXKQZXCJMDSSHHU-UHFFFAOYSA-N
MW436.38 g/mol
LogP2.38
Rot. Bonds6

About [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate

[1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate (PubChem CID 131982448) has the molecular formula C19H21F5N2O4 and a molecular weight of 436.38 g/mol. Its IUPAC name is [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate.

Molecular Properties

Compound Name[1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate
PubChem CID131982448
Molecular FormulaC19H21F5N2O4
Molecular Weight436.38 g/mol
Exact Mass436.14
IUPAC Name[1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate
SMILESCC(=O)OCC1(N)CC(C(=O)N2CC(OCc3ccc(C(F)(F)F)c(F)c3F)C2)C1
InChIInChI=1S/C19H21F5N2O4/c1-10(27)30-9-18(25)4-12(5-18)17(28)26-6-13(7-26)29-8-11-2-3-14(19(22,23)24)16(21)15(11)20/h2-3,12-13H,4-9,25H2,1H3
InChIKeyXKQZXCJMDSSHHU-UHFFFAOYSA-N
XLogP2.38
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate?
The IUPAC name of [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate (CID 131982448) is [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate.
What is the SMILES notation for [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate?
The canonical SMILES for [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate is CC(=O)OCC1(N)CC(C(=O)N2CC(OCc3ccc(C(F)(F)F)c(F)c3F)C2)C1.
What is the InChIKey of [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate?
The InChIKey is XKQZXCJMDSSHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5N2O4/c1-10(27)30-9-18(25)4-12(5-18)17(28)26-6-13(7-26)29-8-11-2-3-14(19(22,23)24)16(21)15(11)20/h2-3,12-13H,4-9,25H2,1H3.
What are the key properties of [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate?
[1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate has a molecular weight of 436.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]cyclobutyl]methyl acetate is sourced from PubChem (CID 131982448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).