ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate

C28H33F3N2O5S — CID 59200149

IUPACethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)CCCc2cc(F)c(F)cc2F)cc1)C(C)C
InChIInChI=1S/C28H33F3N2O5S/c1-4-37-28(36)25(17(2)3)38-20-10-8-18(9-11-20)16-32-26(35)27-33(12-13-39-27)24(34)7-5-6-19-14-22(30)23(31)15-21(19)29/h8-11,14-15,17,25,27H,4-7,12-13,16H2,1-3H3,(H,32,35)
InChIKeyBRYGFVCEHFMVFE-UHFFFAOYSA-N
MW566.64 g/mol
LogP4.61
Rot. Bonds12

About ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate

ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate (PubChem CID 59200149) has the molecular formula C28H33F3N2O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate
PubChem CID59200149
Molecular FormulaC28H33F3N2O5S
Molecular Weight566.64 g/mol
Exact Mass566.21
IUPAC Nameethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)CCCc2cc(F)c(F)cc2F)cc1)C(C)C
InChIInChI=1S/C28H33F3N2O5S/c1-4-37-28(36)25(17(2)3)38-20-10-8-18(9-11-20)16-32-26(35)27-33(12-13-39-27)24(34)7-5-6-19-14-22(30)23(31)15-21(19)29/h8-11,14-15,17,25,27H,4-7,12-13,16H2,1-3H3,(H,32,35)
InChIKeyBRYGFVCEHFMVFE-UHFFFAOYSA-N
XLogP4.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate?
The IUPAC name of ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate (CID 59200149) is ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate is CCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)CCCc2cc(F)c(F)cc2F)cc1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate?
The InChIKey is BRYGFVCEHFMVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O5S/c1-4-37-28(36)25(17(2)3)38-20-10-8-18(9-11-20)16-32-26(35)27-33(12-13-39-27)24(34)7-5-6-19-14-22(30)23(31)15-21(19)29/h8-11,14-15,17,25,27H,4-7,12-13,16H2,1-3H3,(H,32,35).
What are the key properties of ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate?
ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate has a molecular weight of 566.64 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[4-[[[3-[4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoate is sourced from PubChem (CID 59200149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).