1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

C24H23F3N2O2 — CID 118325327

IUPAC1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-n3cc(CC4CCC4)c4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)18-7-8-22-21(10-18)16(9-15-3-1-4-15)14-29(22)20-6-2-5-19(11-20)28-12-17(13-28)23(30)31/h2,5-8,10-11,14-15,17H,1,3-4,9,12-13H2,(H,30,31)
InChIKeyBXMNZVLOPKPDRC-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.51
Rot. Bonds5

About 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325327) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325327
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-n3cc(CC4CCC4)c4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C24H23F3N2O2/c25-24(26,27)18-7-8-22-21(10-18)16(9-15-3-1-4-15)14-29(22)20-6-2-5-19(11-20)28-12-17(13-28)23(30)31/h2,5-8,10-11,14-15,17H,1,3-4,9,12-13H2,(H,30,31)
InChIKeyBXMNZVLOPKPDRC-UHFFFAOYSA-N
XLogP5.51
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325085
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390
1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325024
1-[1-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidin-3-yl]ethanone
CID 123677531
N-(cyclopropylmethyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325083
N,N-dimethyl-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325013
N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325422
N-(3-methoxypropyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325276
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331453
1-[3-[5-(1,1-difluoroethyl)-3-methylindol-1-yl]phenyl]-N-(oxetan-3-yl)azetidine-3-carboxamide
CID 123356152
1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331444

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (CID 118325327) is 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(-n3cc(CC4CCC4)c4cc(C(F)(F)F)ccc43)c2)C1.
What is the InChIKey of 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is BXMNZVLOPKPDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c25-24(26,27)18-7-8-22-21(10-18)16(9-15-3-1-4-15)14-29(22)20-6-2-5-19(11-20)28-12-17(13-28)23(30)31/h2,5-8,10-11,14-15,17H,1,3-4,9,12-13H2,(H,30,31).
What are the key properties of 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).