2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide

C24H17F6N3O4S — CID 10437725

IUPAC2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2S.C2HF3O2/c23-22(24,25)31(29,30)26-14-15-10-12-17(13-11-15)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21;3-2(4,5)1(6)7/h1-13,26H,14H2;(H,6,7)
InChIKeyCBJGTVMOBPPJNB-UHFFFAOYSA-N
MW557.47 g/mol
LogP5.54
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide

2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide (PubChem CID 10437725) has the molecular formula C24H17F6N3O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide
PubChem CID10437725
Molecular FormulaC24H17F6N3O4S
Molecular Weight557.47 g/mol
Exact Mass557.08
IUPAC Name2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2S.C2HF3O2/c23-22(24,25)31(29,30)26-14-15-10-12-17(13-11-15)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21;3-2(4,5)1(6)7/h1-13,26H,14H2;(H,6,7)
InChIKeyCBJGTVMOBPPJNB-UHFFFAOYSA-N
XLogP5.54
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[[9-[(2-aminoethylamino)methyl]-1,10-phenanthrolin-2-yl]methyl]ethane-1,2-diamine;tetrakis(2,2,2-trifluoroacetic acid)
CID 168299637
2,2,2-trifluoro-N-[[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-3-yl]methyl]ethanesulfonamide
CID 21103169
N-[3-[4-[3-methyl-8-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide
CID 46204722
N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide
CID 46204723
(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid
CID 59926035
N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine
CID 142817384
N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155227471
2,2,2-Trifluoroacetic acid;2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
CID 175909588
N-[2-[[3-(dimethylamino)propylamino]methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 175909589
N-[2-[(3-piperidin-1-ylpropylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 175909617
N-[2-[(dimethylamino)methyl]quinolin-8-yl]piperidine-4-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 175909620
Bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
CID 175909623

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide (CID 10437725) is 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide is O=C(O)C(F)(F)F.O=S(=O)(NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is CBJGTVMOBPPJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S.C2HF3O2/c23-22(24,25)31(29,30)26-14-15-10-12-17(13-11-15)21-20(16-6-2-1-3-7-16)27-18-8-4-5-9-19(18)28-21;3-2(4,5)1(6)7/h1-13,26H,14H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide?
2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 557.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;1,1,1-trifluoro-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 10437725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).