(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C27H26F3NO3S — CID 134139282

IUPAC(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC(F)(F)F)c2)cc1
InChIInChI=1S/C27H26F3NO3S/c1-2-4-24(14-26(32)33)23-7-9-25(10-8-23)34-17-21-6-3-5-20(13-21)15-31(19-27(28,29)30)16-22-11-12-35-18-22/h3,5-13,18,24H,14-17,19H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyMJURNQWJCOZRNA-DEOSSOPVSA-N
MW501.57 g/mol
LogP6.47
Rot. Bonds11

About (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134139282) has the molecular formula C27H26F3NO3S and a molecular weight of 501.57 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134139282
Molecular FormulaC27H26F3NO3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC(F)(F)F)c2)cc1
InChIInChI=1S/C27H26F3NO3S/c1-2-4-24(14-26(32)33)23-7-9-25(10-8-23)34-17-21-6-3-5-20(13-21)15-31(19-27(28,29)30)16-22-11-12-35-18-22/h3,5-13,18,24H,14-17,19H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyMJURNQWJCOZRNA-DEOSSOPVSA-N
XLogP6.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-((4-Phenyl-5-trifluoromethyl-2-thienyl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10127475
(3S)-3-[4-[[5-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194743
1-(3-Methyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10288527
GPR40 Activator 1
CID 52936292
(3S)-3-[4-[[4-methyl-5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194465
1-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)pyrrolidine-3-carboxylic acid
CID 10195325
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-(3,5-Dimethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11408903
5-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)phenyl)pyrrolidine-3-carboxylic acid
CID 44413274

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134139282) is (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC(F)(F)F)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is MJURNQWJCOZRNA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F3NO3S/c1-2-4-24(14-26(32)33)23-7-9-25(10-8-23)34-17-21-6-3-5-20(13-21)15-31(19-27(28,29)30)16-22-11-12-35-18-22/h3,5-13,18,24H,14-17,19H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 501.57 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134139282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).