[(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate

C29H30F3N3O8S — CID 123810263

IUPAC[(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)CCCS(=O)(=O)CCn1c(C(F)(F)F)nc2ccccc21)[C@@H](OC(C)=O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C29H30F3N3O8S/c1-18(36)42-25(26(43-19(2)37)27(39)34-16-20-8-3-4-9-21(20)17-34)24(38)12-7-14-44(40,41)15-13-35-23-11-6-5-10-22(23)33-28(35)29(30,31)32/h3-6,8-11,25-26H,7,12-17H2,1-2H3/t25-,26+/m0/s1
InChIKeyPVKUSHQBBOMPMB-IZZNHLLZSA-N
MW637.63 g/mol
LogP3.22
Rot. Bonds12

About [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate

[(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate (PubChem CID 123810263) has the molecular formula C29H30F3N3O8S and a molecular weight of 637.63 g/mol. Its IUPAC name is [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate
PubChem CID123810263
Molecular FormulaC29H30F3N3O8S
Molecular Weight637.63 g/mol
Exact Mass637.17
IUPAC Name[(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)CCCS(=O)(=O)CCn1c(C(F)(F)F)nc2ccccc21)[C@@H](OC(C)=O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C29H30F3N3O8S/c1-18(36)42-25(26(43-19(2)37)27(39)34-16-20-8-3-4-9-21(20)17-34)24(38)12-7-14-44(40,41)15-13-35-23-11-6-5-10-22(23)33-28(35)29(30,31)32/h3-6,8-11,25-26H,7,12-17H2,1-2H3/t25-,26+/m0/s1
InChIKeyPVKUSHQBBOMPMB-IZZNHLLZSA-N
XLogP3.22
TPSA141.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.63
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate with MolForge

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Related Compounds

methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
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[(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate
CID 58922987
1-butyl-2-(trifluoromethyl)benzimidazole
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methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid
CID 70965481
4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
CID 30906910
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
1-phenyl-N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]methanesulfonamide
CID 53063314
(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]propanamide
CID 87221108
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 27509574

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate?
The IUPAC name of [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate (CID 123810263) is [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate is CC(=O)O[C@@H](C(=O)CCCS(=O)(=O)CCn1c(C(F)(F)F)nc2ccccc21)[C@@H](OC(C)=O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate?
The InChIKey is PVKUSHQBBOMPMB-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H30F3N3O8S/c1-18(36)42-25(26(43-19(2)37)27(39)34-16-20-8-3-4-9-21(20)17-34)24(38)12-7-14-44(40,41)15-13-35-23-11-6-5-10-22(23)33-28(35)29(30,31)32/h3-6,8-11,25-26H,7,12-17H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate?
[(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate has a molecular weight of 637.63 g/mol, XLogP of 3.22, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-acetyloxy-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxo-7-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylsulfonyl]heptan-3-yl] acetate is sourced from PubChem (CID 123810263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).