1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide

C29H28F6N4O4S — CID 175069246

IUPAC1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(NCCc1nccn1CCCCc1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C29H28F6N4O4S/c30-28(31,32)23-9-4-22(5-10-23)8-13-27-38-24(20-43-27)19-42-25-11-6-21(7-12-25)3-1-2-17-39-18-16-36-26(39)14-15-37-44(40,41)29(33,34)35/h4-13,16,18,20,37H,1-3,14-15,17,19H2
InChIKeyFQEWPLUGYDRIPP-UHFFFAOYSA-N
MW642.62 g/mol
LogP6.64
Rot. Bonds14

About 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide (PubChem CID 175069246) has the molecular formula C29H28F6N4O4S and a molecular weight of 642.62 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide
PubChem CID175069246
Molecular FormulaC29H28F6N4O4S
Molecular Weight642.62 g/mol
Exact Mass642.17
IUPAC Name1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(NCCc1nccn1CCCCc1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C29H28F6N4O4S/c30-28(31,32)23-9-4-22(5-10-23)8-13-27-38-24(20-43-27)19-42-25-11-6-21(7-12-25)3-1-2-17-39-18-16-36-26(39)14-15-37-44(40,41)29(33,34)35/h4-13,16,18,20,37H,1-3,14-15,17,19H2
InChIKeyFQEWPLUGYDRIPP-UHFFFAOYSA-N
XLogP6.64
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide (CID 175069246) is 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide is O=S(=O)(NCCc1nccn1CCCCc1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3)n2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide?
The InChIKey is FQEWPLUGYDRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N4O4S/c30-28(31,32)23-9-4-22(5-10-23)8-13-27-38-24(20-43-27)19-42-25-11-6-21(7-12-25)3-1-2-17-39-18-16-36-26(39)14-15-37-44(40,41)29(33,34)35/h4-13,16,18,20,37H,1-3,14-15,17,19H2.
What are the key properties of 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide has a molecular weight of 642.62 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 175069246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).