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

C25H29ClF3N5O5 — CID 165399108

IUPAC[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane
SMILESC1CC1.CN1CCN(C(=O)OCN2C(=O)N=C(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)C2=O)CC1
InChIInChI=1S/C22H23ClF3N5O5.C3H6/c1-28-4-6-29(7-5-28)21(35)36-12-31-19(33)17(27-20(31)34)2-3-18(32)30-10-13-8-15(22(24,25)26)16(23)9-14(13)11-30;1-2-3-1/h8-9H,2-7,10-12H2,1H3;1-3H2
InChIKeyQDVZOTSFQZPYFV-UHFFFAOYSA-N
MW571.98 g/mol
LogP3.90
Rot. Bonds5

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

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane (PubChem CID 165399108) 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]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane.

Molecular Properties

Compound Name[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane
PubChem CID165399108
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]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane
SMILESC1CC1.CN1CCN(C(=O)OCN2C(=O)N=C(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)C2=O)CC1
InChIInChI=1S/C22H23ClF3N5O5.C3H6/c1-28-4-6-29(7-5-28)21(35)36-12-31-19(33)17(27-20(31)34)2-3-18(32)30-10-13-8-15(22(24,25)26)16(23)9-14(13)11-30;1-2-3-1/h8-9H,2-7,10-12H2,1H3;1-3H2
InChIKeyQDVZOTSFQZPYFV-UHFFFAOYSA-N
XLogP3.90
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane with MolForge

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Related Compounds

[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
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
CID 165399082
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane
CID 165399084
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid
CID 165399088
(E)-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1-[[2,2-dimethylpropanoyl(methyl)amino]methyl-methylamino]-1,5-dioxopentan-2-ylidene]-formyl-sulfanylazanium
CID 165399090
[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
CID 165399097
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
CID 165399103
[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-3-(2,2-dimethylpropanoyloxymethyl)-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
CID 165399107
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane
CID 165399136
[(4R)-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 165399143
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione
CID 165399148
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione
CID 165399085

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane?
The IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane (CID 165399108) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane.
What is the SMILES notation for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane?
The canonical SMILES for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane is C1CC1.CN1CCN(C(=O)OCN2C(=O)N=C(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)C2=O)CC1.
What is the InChIKey of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane?
The InChIKey is QDVZOTSFQZPYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O5.C3H6/c1-28-4-6-29(7-5-28)21(35)36-12-31-19(33)17(27-20(31)34)2-3-18(32)30-10-13-8-15(22(24,25)26)16(23)9-14(13)11-30;1-2-3-1/h8-9H,2-7,10-12H2,1H3;1-3H2.
What are the key properties of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane?
[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane has a molecular weight of 571.98 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 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]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane is sourced from PubChem (CID 165399108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).