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

C20H29F3N2O2 — CID 176930132

IUPAC1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)NCCCC(F)(F)F)C2)cc1
InChIInChI=1S/C20H29F3N2O2/c1-15(2)8-11-27-18-6-4-16(5-7-18)12-25-13-17(14-25)19(26)24-10-3-9-20(21,22)23/h4-7,15,17H,3,8-14H2,1-2H3,(H,24,26)
InChIKeyDJXBORPJADDZDU-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.00
Rot. Bonds10

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

1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide (PubChem CID 176930132) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
PubChem CID176930132
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)NCCCC(F)(F)F)C2)cc1
InChIInChI=1S/C20H29F3N2O2/c1-15(2)8-11-27-18-6-4-16(5-7-18)12-25-13-17(14-25)19(26)24-10-3-9-20(21,22)23/h4-7,15,17H,3,8-14H2,1-2H3,(H,24,26)
InChIKeyDJXBORPJADDZDU-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxamide
CID 176930169
N-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 176930616
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
N-(3-hydroxypropyl)-N-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxamide
CID 176930608
1-[(4-butoxyphenyl)methyl]-N-methylazetidine-3-carboxamide;ethene
CID 176930441
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930845
N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 170710327
1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 176930014
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930687
N-[3-[4-(morpholin-4-ylmethyl)phenoxy]propyl]cyclohexanecarboxamide
CID 29214226
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The IUPAC name of 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide (CID 176930132) is 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide is CC(C)CCOc1ccc(CN2CC(C(=O)NCCCC(F)(F)F)C2)cc1.
What is the InChIKey of 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The InChIKey is DJXBORPJADDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-15(2)8-11-27-18-6-4-16(5-7-18)12-25-13-17(14-25)19(26)24-10-3-9-20(21,22)23/h4-7,15,17H,3,8-14H2,1-2H3,(H,24,26).
What are the key properties of 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide is sourced from PubChem (CID 176930132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).