3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid

C27H28F3NO3S — CID 59781690

IUPAC3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1)C1CCCC(C(=O)O)C1
InChIInChI=1S/C27H28F3NO3S/c1-31(21-9-5-8-20(14-21)26(32)33)16-18-10-12-22(13-11-18)34-17-23-15-24(19-6-3-2-4-7-19)25(35-23)27(28,29)30/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16-17H2,1H3,(H,32,33)
InChIKeyBZVXJQZSQCDNRS-UHFFFAOYSA-N
MW503.59 g/mol
LogP7.09
Rot. Bonds8

About 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid

3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 59781690) has the molecular formula C27H28F3NO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
PubChem CID59781690
Molecular FormulaC27H28F3NO3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1)C1CCCC(C(=O)O)C1
InChIInChI=1S/C27H28F3NO3S/c1-31(21-9-5-8-20(14-21)26(32)33)16-18-10-12-22(13-11-18)34-17-23-15-24(19-6-3-2-4-7-19)25(35-23)27(28,29)30/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16-17H2,1H3,(H,32,33)
InChIKeyBZVXJQZSQCDNRS-UHFFFAOYSA-N
XLogP7.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-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
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
(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-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 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid (CID 59781690) is 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid is CN(Cc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BZVXJQZSQCDNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3S/c1-31(21-9-5-8-20(14-21)26(32)33)16-18-10-12-22(13-11-18)34-17-23-15-24(19-6-3-2-4-7-19)25(35-23)27(28,29)30/h2-4,6-7,10-13,15,20-21H,5,8-9,14,16-17H2,1H3,(H,32,33).
What are the key properties of 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 503.59 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59781690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).