1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C22H22F3NO3 — CID 176930404

IUPAC1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccc(C4CC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)20-9-15(3-8-19(20)16-4-5-16)13-29-18-6-1-14(2-7-18)10-26-11-17(12-26)21(27)28/h1-3,6-9,16-17H,4-5,10-13H2,(H,27,28)
InChIKeyGWAKMOWOPVRCFA-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.68
Rot. Bonds7

About 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930404) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930404
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccc(C4CC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)20-9-15(3-8-19(20)16-4-5-16)13-29-18-6-1-14(2-7-18)10-26-11-17(12-26)21(27)28/h1-3,6-9,16-17H,4-5,10-13H2,(H,27,28)
InChIKeyGWAKMOWOPVRCFA-UHFFFAOYSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998
1-[[4-[[5-cyclobutyl-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930438
1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 22057731
1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930536
1-[[4-[[4-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929943
1-[[4-[[4-(2,2-difluoroethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930409
1-[[4-[[5-cyclohexyl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176929935
methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 168922352
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 146669400
1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 11329613
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 172987799

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 176930404) is 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3ccc(C4CC4)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GWAKMOWOPVRCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c23-22(24,25)20-9-15(3-8-19(20)16-4-5-16)13-29-18-6-1-14(2-7-18)10-26-11-17(12-26)21(27)28/h1-3,6-9,16-17H,4-5,10-13H2,(H,27,28).
What are the key properties of 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 405.42 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).