3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide

C21H21F6NO5S — CID 143085852

IUPAC3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide
SMILESCOc1cc(CC(C)C(=O)NS(C)(=O)=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H21F6NO5S/c1-12(19(29)28-34(3,30)31)8-13-4-7-17(18(9-13)32-2)33-11-14-5-6-15(20(22,23)24)10-16(14)21(25,26)27/h4-7,9-10,12H,8,11H2,1-3H3,(H,28,29)
InChIKeyWJOYUADBTUWKJG-UHFFFAOYSA-N
MW513.46 g/mol
LogP4.57
Rot. Bonds8

About 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide

3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide (PubChem CID 143085852) has the molecular formula C21H21F6NO5S and a molecular weight of 513.46 g/mol. Its IUPAC name is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide
PubChem CID143085852
Molecular FormulaC21H21F6NO5S
Molecular Weight513.46 g/mol
Exact Mass513.10
IUPAC Name3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide
SMILESCOc1cc(CC(C)C(=O)NS(C)(=O)=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H21F6NO5S/c1-12(19(29)28-34(3,30)31)8-13-4-7-17(18(9-13)32-2)33-11-14-5-6-15(20(22,23)24)10-16(14)21(25,26)27/h4-7,9-10,12H,8,11H2,1-3H3,(H,28,29)
InChIKeyWJOYUADBTUWKJG-UHFFFAOYSA-N
XLogP4.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 163641528
methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate
CID 151454507
3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide
CID 72813232
3-(3,4-dimethoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 112522253
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 143085871
methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate
CID 163216609
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
CID 162603581
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-piperidin-1-yl-1,3-thiazol-4-ol
CID 123783917
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol
CID 143222465
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(N-ethylanilino)-1,3-thiazol-4-ol
CID 123213926
ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
CID 154533761

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide?
The IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide (CID 143085852) is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide is COc1cc(CC(C)C(=O)NS(C)(=O)=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide?
The InChIKey is WJOYUADBTUWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO5S/c1-12(19(29)28-34(3,30)31)8-13-4-7-17(18(9-13)32-2)33-11-14-5-6-15(20(22,23)24)10-16(14)21(25,26)27/h4-7,9-10,12H,8,11H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide?
3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide has a molecular weight of 513.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N-methylsulfonylpropanamide is sourced from PubChem (CID 143085852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).