1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide

C21H30F4N2O2 — CID 176930845

IUPAC1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)N(C)CCCC(F)(F)F)C2)c(F)c1
InChIInChI=1S/C21H30F4N2O2/c1-15(2)7-10-29-18-6-5-16(19(22)11-18)12-27-13-17(14-27)20(28)26(3)9-4-8-21(23,24)25/h5-6,11,15,17H,4,7-10,12-14H2,1-3H3
InChIKeyNVJBKWXSIRUDBS-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.48
Rot. Bonds10

About 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide

1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide (PubChem CID 176930845) has the molecular formula C21H30F4N2O2 and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
PubChem CID176930845
Molecular FormulaC21H30F4N2O2
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)N(C)CCCC(F)(F)F)C2)c(F)c1
InChIInChI=1S/C21H30F4N2O2/c1-15(2)7-10-29-18-6-5-16(19(22)11-18)12-27-13-17(14-27)20(28)26(3)9-4-8-21(23,24)25/h5-6,11,15,17H,4,7-10,12-14H2,1-3H3
InChIKeyNVJBKWXSIRUDBS-UHFFFAOYSA-N
XLogP4.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The IUPAC name of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide (CID 176930845) is 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide is CC(C)CCOc1ccc(CN2CC(C(=O)N(C)CCCC(F)(F)F)C2)c(F)c1.
What is the InChIKey of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The InChIKey is NVJBKWXSIRUDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N2O2/c1-15(2)7-10-29-18-6-5-16(19(22)11-18)12-27-13-17(14-27)20(28)26(3)9-4-8-21(23,24)25/h5-6,11,15,17H,4,7-10,12-14H2,1-3H3.
What are the key properties of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide is sourced from PubChem (CID 176930845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).