1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C25H24F3NO3S — CID 11408903

IUPAC1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)cc(C)c1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C25H24F3NO3S/c1-15-8-17(11-29-12-19(13-29)24(30)31)9-16(2)22(15)32-14-20-10-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-10,19H,11-14H2,1-2H3,(H,30,31)
InChIKeyWGFVGWMDSCSXKT-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.15
Rot. Bonds7

About 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11408903) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11408903
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)cc(C)c1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C25H24F3NO3S/c1-15-8-17(11-29-12-19(13-29)24(30)31)9-16(2)22(15)32-14-20-10-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-10,19H,11-14H2,1-2H3,(H,30,31)
InChIKeyWGFVGWMDSCSXKT-UHFFFAOYSA-N
XLogP6.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-(4-((4-Phenyl-5-trifluoromethyl-2-thienyl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10127475
1-(3-Methyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10288527
(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134139282
1-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)pyrrolidine-3-carboxylic acid
CID 10195325
1-(3-Chloro-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10217498
1-(3-Methoxy-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10310952
26-Tert-butyl-13-(2,4,4-trimethylpentan-2-yl)-3,6,9,16,19,22-hexaoxatricyclo[22.3.1.0^{10,15}]octacosa-1(28),10(15),11,13,24,26-hexaene-28-carboxylic acid
CID 11168252
1-(3-Fluoro-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11248292
1-(3-Ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11271470
1-(3-Bromo-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11466640
1-(3,5-Dichloro-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11752659
(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134129919

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 11408903) is 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(CN2CC(C(=O)O)C2)cc(C)c1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is WGFVGWMDSCSXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-15-8-17(11-29-12-19(13-29)24(30)31)9-16(2)22(15)32-14-20-10-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-10,19H,11-14H2,1-2H3,(H,30,31).
What are the key properties of 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dimethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).