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

C23H23F7N2O2 — CID 176930158

IUPAC1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2F)C1
InChIInChI=1S/C23H23F7N2O2/c24-20-10-19(34-14-15-3-1-4-18(9-15)23(28,29)30)6-5-16(20)11-32-12-17(13-32)21(33)31-8-2-7-22(25,26)27/h1,3-6,9-10,17H,2,7-8,11-14H2,(H,31,33)
InChIKeyRFIRKNYFEDILBO-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.31
Rot. Bonds9

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

1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide (PubChem CID 176930158) has the molecular formula C23H23F7N2O2 and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
PubChem CID176930158
Molecular FormulaC23H23F7N2O2
Molecular Weight492.44 g/mol
Exact Mass492.16
IUPAC Name1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2F)C1
InChIInChI=1S/C23H23F7N2O2/c24-20-10-19(34-14-15-3-1-4-18(9-15)23(28,29)30)6-5-16(20)11-32-12-17(13-32)21(33)31-8-2-7-22(25,26)27/h1,3-6,9-10,17H,2,7-8,11-14H2,(H,31,33)
InChIKeyRFIRKNYFEDILBO-UHFFFAOYSA-N
XLogP5.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.31
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-[(2R)-butan-2-yl]-1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930799
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)-N-methylazetidine-3-carboxamide
CID 176930532
1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 42866502
1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930132
(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine
CID 68760009
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 91150205
N-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methyl]azetidine-3-carboxamide
CID 176930423
N-(2,2-dimethylpropyl)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]azetidine-3-carboxamide
CID 176930568
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930845
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930687

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The IUPAC name of 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide (CID 176930158) is 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide is O=C(NCCCC(F)(F)F)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2F)C1.
What is the InChIKey of 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
The InChIKey is RFIRKNYFEDILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O2/c24-20-10-19(34-14-15-3-1-4-18(9-15)23(28,29)30)6-5-16(20)11-32-12-17(13-32)21(33)31-8-2-7-22(25,26)27/h1,3-6,9-10,17H,2,7-8,11-14H2,(H,31,33).
What are the key properties of 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide?
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide has a molecular weight of 492.44 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide is sourced from PubChem (CID 176930158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).