1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one

C22H25F3N4O3S — CID 122610655

IUPAC1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCC3)c1ccccc12
InChIInChI=1S/C22H25F3N4O3S/c1-33(31,32)27-13-21(14-27)15-6-2-3-8-17(15)29(20(21)30)12-19-26-16-7-4-9-18(16)28(19)11-5-10-22(23,24)25/h2-3,6,8H,4-5,7,9-14H2,1H3
InChIKeyQIFCVBDPHQOSLL-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.77
Rot. Bonds6

About 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one

1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one (PubChem CID 122610655) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
PubChem CID122610655
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Name1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCC3)c1ccccc12
InChIInChI=1S/C22H25F3N4O3S/c1-33(31,32)27-13-21(14-27)15-6-2-3-8-17(15)29(20(21)30)12-19-26-16-7-4-9-18(16)28(19)11-5-10-22(23,24)25/h2-3,6,8H,4-5,7,9-14H2,1H3
InChIKeyQIFCVBDPHQOSLL-UHFFFAOYSA-N
XLogP2.77
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one with MolForge

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Related Compounds

ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 122664569
1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 139499967
propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
CID 122610666
1-methylsulfonyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-2'-one
CID 122610643
1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
CID 139484390
6'-fluoro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
CID 139499906
propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate
CID 139500384
propan-2-yl 5'-bromo-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 118155223
propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 139499902
propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
CID 158282451
CID 144858583
CID 144858583
1-acetyl-1'-[[1-(4,4,4-trifluorobutyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
CID 135243021

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one (CID 122610655) is 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one is CS(=O)(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCC3)c1ccccc12.
What is the InChIKey of 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is QIFCVBDPHQOSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-33(31,32)27-13-21(14-27)15-6-2-3-8-17(15)29(20(21)30)12-19-26-16-7-4-9-18(16)28(19)11-5-10-22(23,24)25/h2-3,6,8H,4-5,7,9-14H2,1H3.
What are the key properties of 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one?
1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 482.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 122610655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).