[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate

C24H30ClF3N4O5 — CID 165399073

IUPAC[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate
SMILESCN(C)CCOC(=O)OCN1CC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)NC1=O
InChIInChI=1S/C24H30ClF3N4O5/c1-30(2)7-8-36-22(35)37-14-32-13-23(17-3-4-17,29-21(32)34)6-5-20(33)31-11-15-9-18(24(26,27)28)19(25)10-16(15)12-31/h9-10,17H,3-8,11-14H2,1-2H3,(H,29,34)
InChIKeyMQYXEDDMINLXEJ-UHFFFAOYSA-N
MW546.97 g/mol
LogP3.83
Rot. Bonds9

About [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate (PubChem CID 165399073) has the molecular formula C24H30ClF3N4O5 and a molecular weight of 546.97 g/mol. Its IUPAC name is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate.

Molecular Properties

Compound Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate
PubChem CID165399073
Molecular FormulaC24H30ClF3N4O5
Molecular Weight546.97 g/mol
Exact Mass546.19
IUPAC Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate
SMILESCN(C)CCOC(=O)OCN1CC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)NC1=O
InChIInChI=1S/C24H30ClF3N4O5/c1-30(2)7-8-36-22(35)37-14-32-13-23(17-3-4-17,29-21(32)34)6-5-20(33)31-11-15-9-18(24(26,27)28)19(25)10-16(15)12-31/h9-10,17H,3-8,11-14H2,1-2H3,(H,29,34)
InChIKeyMQYXEDDMINLXEJ-UHFFFAOYSA-N
XLogP3.83
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.97
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
The IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate (CID 165399073) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate.
What is the SMILES notation for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
The canonical SMILES for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate is CN(C)CCOC(=O)OCN1CC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)NC1=O.
What is the InChIKey of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
The InChIKey is MQYXEDDMINLXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N4O5/c1-30(2)7-8-36-22(35)37-14-32-13-23(17-3-4-17,29-21(32)34)6-5-20(33)31-11-15-9-18(24(26,27)28)19(25)10-16(15)12-31/h9-10,17H,3-8,11-14H2,1-2H3,(H,29,34).
What are the key properties of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate?
[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate has a molecular weight of 546.97 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2-oxoimidazolidin-1-yl]methyl 2-(dimethylamino)ethyl carbonate is sourced from PubChem (CID 165399073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).