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

C24H22F3NO3S — CID 10195325

IUPAC1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIInChI=1S/C24H22F3NO3S/c25-24(26,27)22-21(17-4-2-1-3-5-17)12-20(32-22)15-31-19-8-6-16(7-9-19)13-28-11-10-18(14-28)23(29)30/h1-9,12,18H,10-11,13-15H2,(H,29,30)
InChIKeyBPANWCJVYBGZFM-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.92
Rot. Bonds7

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

1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 10195325) has the molecular formula C24H22F3NO3S and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID10195325
Molecular FormulaC24H22F3NO3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIInChI=1S/C24H22F3NO3S/c25-24(26,27)22-21(17-4-2-1-3-5-17)12-20(32-22)15-31-19-8-6-16(7-9-19)13-28-11-10-18(14-28)23(29)30/h1-9,12,18H,10-11,13-15H2,(H,29,30)
InChIKeyBPANWCJVYBGZFM-UHFFFAOYSA-N
XLogP5.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(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-(3,5-Dimethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11408903
1-(3-Bromo-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11466640
5-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)phenyl)pyrrolidine-3-carboxylic acid
CID 44413274
2-(5-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)phenyl)pyrrolidin-3-yl)acetic acid
CID 44413415

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 10195325) is 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1.
What is the InChIKey of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BPANWCJVYBGZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO3S/c25-24(26,27)22-21(17-4-2-1-3-5-17)12-20(32-22)15-31-19-8-6-16(7-9-19)13-28-11-10-18(14-28)23(29)30/h1-9,12,18H,10-11,13-15H2,(H,29,30).
What are the key properties of 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 461.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10195325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).