5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

C25H26F6N2O4S — CID 87938234

IUPAC5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1CO[C@H]1CCC[C@@H](CCC2SC(=O)NC2=O)C1
InChIInChI=1S/C25H26F6N2O4S/c1-2-19-18(12-36-17-5-3-4-13(8-17)6-7-20-21(34)33-23(35)38-20)32-22(37-19)14-9-15(24(26,27)28)11-16(10-14)25(29,30)31/h9-11,13,17,20H,2-8,12H2,1H3,(H,33,34,35)/t13-,17-,20?/m0/s1
InChIKeyMRHWDGXXKSBRJK-GGWFGGLOSA-N
MW564.55 g/mol
LogP7.15
Rot. Bonds8

About 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 87938234) has the molecular formula C25H26F6N2O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID87938234
Molecular FormulaC25H26F6N2O4S
Molecular Weight564.55 g/mol
Exact Mass564.15
IUPAC Name5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1CO[C@H]1CCC[C@@H](CCC2SC(=O)NC2=O)C1
InChIInChI=1S/C25H26F6N2O4S/c1-2-19-18(12-36-17-5-3-4-13(8-17)6-7-20-21(34)33-23(35)38-20)32-22(37-19)14-9-15(24(26,27)28)11-16(10-14)25(29,30)31/h9-11,13,17,20H,2-8,12H2,1H3,(H,33,34,35)/t13-,17-,20?/m0/s1
InChIKeyMRHWDGXXKSBRJK-GGWFGGLOSA-N
XLogP7.15
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (CID 87938234) is 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is CCc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1CO[C@H]1CCC[C@@H](CCC2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MRHWDGXXKSBRJK-GGWFGGLOSA-N. The full InChI is InChI=1S/C25H26F6N2O4S/c1-2-19-18(12-36-17-5-3-4-13(8-17)6-7-20-21(34)33-23(35)38-20)32-22(37-19)14-9-15(24(26,27)28)11-16(10-14)25(29,30)31/h9-11,13,17,20H,2-8,12H2,1H3,(H,33,34,35)/t13-,17-,20?/m0/s1.
What are the key properties of 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 564.55 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,3S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).