1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid

C23H23F3N2O2 — CID 118331453

IUPAC1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(N3CC4(CCCC4)c4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)16-6-7-20-19(10-16)22(8-1-2-9-22)14-28(20)18-5-3-4-17(11-18)27-12-15(13-27)21(29)30/h3-7,10-11,15H,1-2,8-9,12-14H2,(H,29,30)
InChIKeyDZVYQAADPWADIF-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.19
Rot. Bonds3

About 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331453) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331453
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(N3CC4(CCCC4)c4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)16-6-7-20-19(10-16)22(8-1-2-9-22)14-28(20)18-5-3-4-17(11-18)27-12-15(13-27)21(29)30/h3-7,10-11,15H,1-2,8-9,12-14H2,(H,29,30)
InChIKeyDZVYQAADPWADIF-UHFFFAOYSA-N
XLogP5.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
CID 118325028
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118331380
1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325024
1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325327
methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645186
1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331359
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331365
4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 123490895

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid (CID 118331453) is 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(N3CC4(CCCC4)c4cc(C(F)(F)F)ccc43)c2)C1.
What is the InChIKey of 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is DZVYQAADPWADIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c24-23(25,26)16-6-7-20-19(10-16)22(8-1-2-9-22)14-28(20)18-5-3-4-17(11-18)27-12-15(13-27)21(29)30/h3-7,10-11,15H,1-2,8-9,12-14H2,(H,29,30).
What are the key properties of 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 416.44 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).