[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate

C25H29ClF3N5O5 — CID 165399072

IUPAC[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCN2C(=O)NC(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)(C3CC3)C2=O)CC1
InChIInChI=1S/C25H29ClF3N5O5/c1-31-6-8-32(9-7-31)23(38)39-14-34-21(36)24(17-2-3-17,30-22(34)37)5-4-20(35)33-12-15-10-18(25(27,28)29)19(26)11-16(15)13-33/h10-11,17H,2-9,12-14H2,1H3,(H,30,37)
InChIKeyRSURYGIZTYIBPU-UHFFFAOYSA-N
MW571.98 g/mol
LogP3.02
Rot. Bonds6

About [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate (PubChem CID 165399072) has the molecular formula C25H29ClF3N5O5 and a molecular weight of 571.98 g/mol. Its IUPAC name is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
PubChem CID165399072
Molecular FormulaC25H29ClF3N5O5
Molecular Weight571.98 g/mol
Exact Mass571.18
IUPAC Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCN2C(=O)NC(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)(C3CC3)C2=O)CC1
InChIInChI=1S/C25H29ClF3N5O5/c1-31-6-8-32(9-7-31)23(38)39-14-34-21(36)24(17-2-3-17,30-22(34)37)5-4-20(35)33-12-15-10-18(25(27,28)29)19(26)11-16(15)13-33/h10-11,17H,2-9,12-14H2,1H3,(H,30,37)
InChIKeyRSURYGIZTYIBPU-UHFFFAOYSA-N
XLogP3.02
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate 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-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?
The IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate (CID 165399072) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCN2C(=O)NC(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)(C3CC3)C2=O)CC1.
What is the InChIKey of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?
The InChIKey is RSURYGIZTYIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O5/c1-31-6-8-32(9-7-31)23(38)39-14-34-21(36)24(17-2-3-17,30-22(34)37)5-4-20(35)33-12-15-10-18(25(27,28)29)19(26)11-16(15)13-33/h10-11,17H,2-9,12-14H2,1H3,(H,30,37).
What are the key properties of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?
[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate has a molecular weight of 571.98 g/mol, XLogP of 3.02, 6 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-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165399072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).