methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate

C25H25F5N2O3 — CID 143575236

IUPACmethyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc3cc(OCc4cc(C(C)(F)F)cc(C(F)(F)F)c4)ccc3n2C)C1
InChIInChI=1S/C25H25F5N2O3/c1-24(26,27)18-6-15(7-19(10-18)25(28,29)30)14-35-21-4-5-22-16(9-21)8-20(31(22)2)13-32-11-17(12-32)23(33)34-3/h4-10,17H,11-14H2,1-3H3
InChIKeyMRTKWJHJPLFYCD-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.49
Rot. Bonds7

About methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate

methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate (PubChem CID 143575236) has the molecular formula C25H25F5N2O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate
PubChem CID143575236
Molecular FormulaC25H25F5N2O3
Molecular Weight496.48 g/mol
Exact Mass496.18
IUPAC Namemethyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc3cc(OCc4cc(C(C)(F)F)cc(C(F)(F)F)c4)ccc3n2C)C1
InChIInChI=1S/C25H25F5N2O3/c1-24(26,27)18-6-15(7-19(10-18)25(28,29)30)14-35-21-4-5-22-16(9-21)8-20(31(22)2)13-32-11-17(12-32)23(33)34-3/h4-10,17H,11-14H2,1-3H3
InChIKeyMRTKWJHJPLFYCD-UHFFFAOYSA-N
XLogP5.49
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate with MolForge

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Related Compounds

1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 42613465
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 42613463
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)-N-methylazetidine-3-carboxamide
CID 176930532
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
N-[(2R)-butan-2-yl]-1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930799
1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 91150205
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 12972944
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930158
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
methyl 1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylate
CID 155906730

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate (CID 143575236) is methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cc3cc(OCc4cc(C(C)(F)F)cc(C(F)(F)F)c4)ccc3n2C)C1.
What is the InChIKey of methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate?
The InChIKey is MRTKWJHJPLFYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N2O3/c1-24(26,27)18-6-15(7-19(10-18)25(28,29)30)14-35-21-4-5-22-16(9-21)8-20(31(22)2)13-32-11-17(12-32)23(33)34-3/h4-10,17H,11-14H2,1-3H3.
What are the key properties of methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate has a molecular weight of 496.48 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-1-methylindol-2-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 143575236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).