methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate

C22H20F3NO4 — CID 54518861

IUPACmethyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate
SMILESCCC(Nc1oc(-c2ccccc2)c(O)c1-c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C22H20F3NO4/c1-3-16(21(28)29-2)26-20-17(14-10-7-11-15(12-14)22(23,24)25)18(27)19(30-20)13-8-5-4-6-9-13/h4-12,16,26-27H,3H2,1-2H3
InChIKeyYOIPEYMQGKAUMB-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.70
Rot. Bonds6

About methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate

methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate (PubChem CID 54518861) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate
PubChem CID54518861
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate
SMILESCCC(Nc1oc(-c2ccccc2)c(O)c1-c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C22H20F3NO4/c1-3-16(21(28)29-2)26-20-17(14-10-7-11-15(12-14)22(23,24)25)18(27)19(30-20)13-8-5-4-6-9-13/h4-12,16,26-27H,3H2,1-2H3
InChIKeyYOIPEYMQGKAUMB-UHFFFAOYSA-N
XLogP5.70
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54229522
ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate
CID 2715995
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
5-amino-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54210740
5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54110348
methyl 2-(2-tert-butylanilino)butanoate
CID 113292387
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 114242293
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate?
The IUPAC name of methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate (CID 54518861) is methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate?
The canonical SMILES for methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate is CCC(Nc1oc(-c2ccccc2)c(O)c1-c1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate?
The InChIKey is YOIPEYMQGKAUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-3-16(21(28)29-2)26-20-17(14-10-7-11-15(12-14)22(23,24)25)18(27)19(30-20)13-8-5-4-6-9-13/h4-12,16,26-27H,3H2,1-2H3.
What are the key properties of methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate?
methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate has a molecular weight of 419.40 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate is sourced from PubChem (CID 54518861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).