3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one

C25H19F5N2O5S — CID 58132629

IUPAC3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
SMILESCS(=O)(=O)CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C25H19F5N2O5S/c1-38(35,36)13-20(33)22-21(17-3-2-10-31-23(17)34)18-11-15(25(28,29)30)6-9-19(18)32(22)12-14-4-7-16(8-5-14)37-24(26)27/h2-11,24H,12-13H2,1H3,(H,31,34)
InChIKeyBCJNYEMFNPZHDI-UHFFFAOYSA-N
MW554.49 g/mol
LogP4.89
Rot. Bonds8

About 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one

3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one (PubChem CID 58132629) has the molecular formula C25H19F5N2O5S and a molecular weight of 554.49 g/mol. Its IUPAC name is 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
PubChem CID58132629
Molecular FormulaC25H19F5N2O5S
Molecular Weight554.49 g/mol
Exact Mass554.09
IUPAC Name3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
SMILESCS(=O)(=O)CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C25H19F5N2O5S/c1-38(35,36)13-20(33)22-21(17-3-2-10-31-23(17)34)18-11-15(25(28,29)30)6-9-19(18)32(22)12-14-4-7-16(8-5-14)37-24(26)27/h2-11,24H,12-13H2,1H3,(H,31,34)
InChIKeyBCJNYEMFNPZHDI-UHFFFAOYSA-N
XLogP4.89
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Methoxyphenyl)-N-(Phenylsulfonyl)-1-[3-(Trifluoromethyl)benzyl]-1h-Indole-2-Carboxamide
CID 9549238
1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950715
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950716
N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432665
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432725
6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 139341541
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 139341544
6-(2,5-Difluorobenzyl)-N-(Methylsulfonyl)-8-(2-Oxo-1,2-Dihydropyridin-3-Yl)-3,6-Dihydro-2h-Furo[2,3-E]indole-7-Carboxamide
CID 56587969
N-(4-methoxybenzyl)-1,5-dimethyl-1H-indole-2-carboxamide
CID 7346145
1-(3-(trifluoromethyl)benzyl)-3-(4-methoxyphenyl)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide
CID 44419253
1-(3-(trifluoromethyl)benzyl)-N-(4-fluorophenylsulfonyl)-3-(4-methoxyphenyl)-1H-indole-2-carboxamide
CID 44419390
1-(3-(trifluoromethyl)benzyl)-3-(4-methoxyphenyl)-N-(o-tolylsulfonyl)-1H-indole-2-carboxamide
CID 44419391

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one (CID 58132629) is 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one is CS(=O)(=O)CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
The InChIKey is BCJNYEMFNPZHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N2O5S/c1-38(35,36)13-20(33)22-21(17-3-2-10-31-23(17)34)18-11-15(25(28,29)30)6-9-19(18)32(22)12-14-4-7-16(8-5-14)37-24(26)27/h2-11,24H,12-13H2,1H3,(H,31,34).
What are the key properties of 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one has a molecular weight of 554.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-methylsulfonylacetyl)-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).