2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide

C28H18F6N2O3S2 — CID 4301186

IUPAC2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide
SMILESO=C(Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(NC(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H18F6N2O3S2/c29-27(30,31)25(37)35-17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)39-20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)36-26(38)28(32,33)34/h1-16H,(H,35,37)(H,36,38)
InChIKeyHSDVAFJJIBMSOQ-UHFFFAOYSA-N
MW608.59 g/mol
LogP8.78
Rot. Bonds8

About 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide

2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide (PubChem CID 4301186) has the molecular formula C28H18F6N2O3S2 and a molecular weight of 608.59 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide
PubChem CID4301186
Molecular FormulaC28H18F6N2O3S2
Molecular Weight608.59 g/mol
Exact Mass608.07
IUPAC Name2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide
SMILESO=C(Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(NC(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H18F6N2O3S2/c29-27(30,31)25(37)35-17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)39-20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)36-26(38)28(32,33)34/h1-16H,(H,35,37)(H,36,38)
InChIKeyHSDVAFJJIBMSOQ-UHFFFAOYSA-N
XLogP8.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
N-[4-(difluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 130770723
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-phenoxyphenyl)nonanamide
CID 4250486
2,2,2-trichloro-N-(4-phenoxyphenyl)acetamide
CID 4117087
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 158094253
N-[4-(4-ethoxyphenoxy)phenyl]-2,2-dimethylpropanamide
CID 26242416
2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide
CID 170214177

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide (CID 4301186) is 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide is O=C(Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(NC(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide?
The InChIKey is HSDVAFJJIBMSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N2O3S2/c29-27(30,31)25(37)35-17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)39-20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)36-26(38)28(32,33)34/h1-16H,(H,35,37)(H,36,38).
What are the key properties of 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide?
2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide has a molecular weight of 608.59 g/mol, XLogP of 8.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 4301186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).