2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide

C25H20F4N2O4S — CID 10006891

IUPAC2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(C(O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H20F4N2O4S/c1-15(30-24(33)25(27,28)29)16-10-12-17(13-11-16)23(32)21-14-18-6-2-4-8-20(18)31(21)36(34,35)22-9-5-3-7-19(22)26/h2-15,23,32H,1H3,(H,30,33)
InChIKeySIAQZGMRFIYTSJ-UHFFFAOYSA-N
MW520.50 g/mol
LogP4.84
Rot. Bonds6

About 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide

2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide (PubChem CID 10006891) has the molecular formula C25H20F4N2O4S and a molecular weight of 520.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
PubChem CID10006891
Molecular FormulaC25H20F4N2O4S
Molecular Weight520.50 g/mol
Exact Mass520.11
IUPAC Name2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(C(O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H20F4N2O4S/c1-15(30-24(33)25(27,28)29)16-10-12-17(13-11-16)23(32)21-14-18-6-2-4-8-20(18)31(21)36(34,35)22-9-5-3-7-19(22)26/h2-15,23,32H,1H3,(H,30,33)
InChIKeySIAQZGMRFIYTSJ-UHFFFAOYSA-N
XLogP4.84
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[(1S)-1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
CID 58862140
N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035243
N-[1-[4-[5-chloro-1-(2-fluorophenyl)sulfonylindole-2-carbonyl]phenyl]ethyl]methanesulfonamide
CID 10007321
N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651376
N-[1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035256
2,2,2-trifluoro-N-[1-(4-iodophenyl)ethyl]acetamide
CID 21035206
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 24539850
(2R)-N-benzhydryl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 41119753
N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 142161001
1,1,1-trifluoro-N-[2-[1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonylpiperidin-4-yl]propan-2-yl]methanesulfonamide
CID 52942849
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353743
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(4-methoxyphenyl)methanol
CID 10916853

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide (CID 10006891) is 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide is CC(NC(=O)C(F)(F)F)c1ccc(C(O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide?
The InChIKey is SIAQZGMRFIYTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O4S/c1-15(30-24(33)25(27,28)29)16-10-12-17(13-11-16)23(32)21-14-18-6-2-4-8-20(18)31(21)36(34,35)22-9-5-3-7-19(22)26/h2-15,23,32H,1H3,(H,30,33).
What are the key properties of 2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide has a molecular weight of 520.50 g/mol, XLogP of 4.84, 6 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-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 10006891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).