1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one

C27H30F3NO4 — CID 68949363

IUPAC1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(OC(C2=COC=C(C3=CC=CCC3)O2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C27H30F3NO4/c1-26(2,3)13-24(32)31-14-19(15-31)34-25(20-11-7-8-12-21(20)27(28,29)30)23-17-33-16-22(35-23)18-9-5-4-6-10-18/h4-5,7-9,11-12,16-17,19,25H,6,10,13-15H2,1-3H3
InChIKeyWZJGOQWMWSEBRA-UHFFFAOYSA-N
MW489.53 g/mol
LogP6.42
Rot. Bonds6

About 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one

1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 68949363) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol. Its IUPAC name is 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID68949363
Molecular FormulaC27H30F3NO4
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(OC(C2=COC=C(C3=CC=CCC3)O2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C27H30F3NO4/c1-26(2,3)13-24(32)31-14-19(15-31)34-25(20-11-7-8-12-21(20)27(28,29)30)23-17-33-16-22(35-23)18-9-5-4-6-10-18/h4-5,7-9,11-12,16-17,19,25H,6,10,13-15H2,1-3H3
InChIKeyWZJGOQWMWSEBRA-UHFFFAOYSA-N
XLogP6.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11292673
N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11201815
N-(3-ethyl-3-bicyclo[3.2.1]octanyl)-3-[(4-methylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 167069069
N-butan-2-yl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11236328
N-(1-adamantyl)-3-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11167996
1-[(3S)-3-[(2-fluorophenyl)methoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 93223160
N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11376074
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 166785776
N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
3-[4-[(5-chloro-2-fluorophenyl)methyl-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]piperidin-1-yl]butanamide
CID 68974215
1-(3-methoxyazetidin-1-yl)-3,3-dimethylbutan-1-one
CID 118084446

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one (CID 68949363) is 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC(OC(C2=COC=C(C3=CC=CCC3)O2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is WZJGOQWMWSEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-26(2,3)13-24(32)31-14-19(15-31)34-25(20-11-7-8-12-21(20)27(28,29)30)23-17-33-16-22(35-23)18-9-5-4-6-10-18/h4-5,7-9,11-12,16-17,19,25H,6,10,13-15H2,1-3H3.
What are the key properties of 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one?
1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 489.53 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-[2-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 68949363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).