1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C28H25F4NO4S — CID 58438880

IUPAC1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)(C(F)(F)F)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H25F4NO4S/c1-17-22(19-5-3-2-4-6-19)12-21(38-17)15-36-20-10-24(29)23-9-18(14-37-25(23)11-20)13-33-8-7-27(16-33,26(34)35)28(30,31)32/h2-6,9-12H,7-8,13-16H2,1H3,(H,34,35)
InChIKeyNYLZEBIZQXLHTA-UHFFFAOYSA-N
MW547.57 g/mol
LogP6.56
Rot. Bonds7

About 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58438880) has the molecular formula C28H25F4NO4S and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID58438880
Molecular FormulaC28H25F4NO4S
Molecular Weight547.57 g/mol
Exact Mass547.14
IUPAC Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)(C(F)(F)F)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H25F4NO4S/c1-17-22(19-5-3-2-4-6-19)12-21(38-17)15-36-20-10-24(29)23-9-18(14-37-25(23)11-20)13-33-8-7-27(16-33,26(34)35)28(30,31)32/h2-6,9-12H,7-8,13-16H2,1H3,(H,34,35)
InChIKeyNYLZEBIZQXLHTA-UHFFFAOYSA-N
XLogP6.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)pyrrolidine-3-carboxylic acid
CID 10195325
1-[[3-Methyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 10217376
3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 56601776
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 58438674
1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438714
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438798
1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58438803
1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58438811
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58438886
3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438909
(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 58438934
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylazetidine-3-carboxylic acid
CID 58438940

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 58438880) is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)(C(F)(F)F)C2)=C3)cc1-c1ccccc1.
What is the InChIKey of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NYLZEBIZQXLHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4NO4S/c1-17-22(19-5-3-2-4-6-19)12-21(38-17)15-36-20-10-24(29)23-9-18(14-37-25(23)11-20)13-33-8-7-27(16-33,26(34)35)28(30,31)32/h2-6,9-12H,7-8,13-16H2,1H3,(H,34,35).
What are the key properties of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 547.57 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).