methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

C25H26F3NO3 — CID 168922352

IUPACmethyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C2CCc3cc(OCc4ccc(C5CC5)c(C(F)(F)F)c4)ccc32)C1
InChIInChI=1S/C25H26F3NO3/c1-31-24(30)18-12-29(13-18)23-9-5-17-11-19(6-8-21(17)23)32-14-15-2-7-20(16-3-4-16)22(10-15)25(26,27)28/h2,6-8,10-11,16,18,23H,3-5,9,12-14H2,1H3
InChIKeyQDODZDFEPYTNCO-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.25
Rot. Bonds6

About methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (PubChem CID 168922352) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
PubChem CID168922352
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Namemethyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C2CCc3cc(OCc4ccc(C5CC5)c(C(F)(F)F)c4)ccc32)C1
InChIInChI=1S/C25H26F3NO3/c1-31-24(30)18-12-29(13-18)23-9-5-17-11-19(6-8-21(17)23)32-14-15-2-7-20(16-3-4-16)22(10-15)25(26,27)28/h2,6-8,10-11,16,18,23H,3-5,9,12-14H2,1H3
InChIKeyQDODZDFEPYTNCO-UHFFFAOYSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 168922259
tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane
CID 168922235
ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 169061039
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 58020706
1-O-methyl 2-O-(2-methylpropyl) 6-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500236
methyl (3R)-1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560724
1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 168922250
methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 164560717
1-cyclopentyl-4-[(3-methoxy-4-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
CID 146669877
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (CID 168922352) is methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is COC(=O)C1CN(C2CCc3cc(OCc4ccc(C5CC5)c(C(F)(F)F)c4)ccc32)C1.
What is the InChIKey of methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The InChIKey is QDODZDFEPYTNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-31-24(30)18-12-29(13-18)23-9-5-17-11-19(6-8-21(17)23)32-14-15-2-7-20(16-3-4-16)22(10-15)25(26,27)28/h2,6-8,10-11,16,18,23H,3-5,9,12-14H2,1H3.
What are the key properties of methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is sourced from PubChem (CID 168922352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).