[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C22H22F3N3O4S — CID 46399495

IUPAC[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)ccc21
InChIInChI=1S/C22H22F3N3O4S/c1-33(31,32)28-9-8-16-14-17(4-7-19(16)28)21(30)27-12-10-26(11-13-27)20(29)15-2-5-18(6-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeySZHOCMIXUPESMJ-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.63
Rot. Bonds3

About [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46399495) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46399495
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)ccc21
InChIInChI=1S/C22H22F3N3O4S/c1-33(31,32)28-9-8-16-14-17(4-7-19(16)28)21(30)27-12-10-26(11-13-27)20(29)15-2-5-18(6-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeySZHOCMIXUPESMJ-UHFFFAOYSA-N
XLogP2.63
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole
CID 163360905
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
(3-aminopiperidin-1-yl)-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119378639
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide
CID 55617742
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 120656165
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 26283470
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174409

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46399495) is [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)ccc21.
What is the InChIKey of [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SZHOCMIXUPESMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-33(31,32)28-9-8-16-14-17(4-7-19(16)28)21(30)27-12-10-26(11-13-27)20(29)15-2-5-18(6-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3.
What are the key properties of [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 481.50 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46399495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).