1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate

C30H28Cl2F3N3O6 — CID 91307332

IUPAC1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate
SMILESCCOc1cc(C(F)(F)F)ccc1C1(C(N)=O)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)OCC1OCCO1
InChIInChI=1S/C30H28Cl2F3N3O6/c1-2-41-23-15-19(30(33,34)35)7-12-22(23)29(27(36)39)37-25(17-3-8-20(31)9-4-17)26(18-5-10-21(32)11-6-18)38(29)28(40)44-16-24-42-13-14-43-24/h3-12,15,24-26,37H,2,13-14,16H2,1H3,(H2,36,39)
InChIKeyFGRYIGWSXDMSTH-UHFFFAOYSA-N
MW654.47 g/mol
LogP5.95
Rot. Bonds8

About 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate

1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate (PubChem CID 91307332) has the molecular formula C30H28Cl2F3N3O6 and a molecular weight of 654.47 g/mol. Its IUPAC name is 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate.

Molecular Properties

Compound Name1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate
PubChem CID91307332
Molecular FormulaC30H28Cl2F3N3O6
Molecular Weight654.47 g/mol
Exact Mass653.13
IUPAC Name1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate
SMILESCCOc1cc(C(F)(F)F)ccc1C1(C(N)=O)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)OCC1OCCO1
InChIInChI=1S/C30H28Cl2F3N3O6/c1-2-41-23-15-19(30(33,34)35)7-12-22(23)29(27(36)39)37-25(17-3-8-20(31)9-4-17)26(18-5-10-21(32)11-6-18)38(29)28(40)44-16-24-42-13-14-43-24/h3-12,15,24-26,37H,2,13-14,16H2,1H3,(H2,36,39)
InChIKeyFGRYIGWSXDMSTH-UHFFFAOYSA-N
XLogP5.95
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.47
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]sulfonylethyl]morpholine;hydrochloride
CID 87887251
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 87887389
2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde
CID 87887356
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride
CID 67012490
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 87843281
4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide
CID 87887247
2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-2-ethoxyacetamide
CID 91502830
1-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-2-chloroethanone
CID 86595529
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile
CID 162622074
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazole
CID 59792646
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone
CID 86595530

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate?
The IUPAC name of 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate (CID 91307332) is 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate.
What is the SMILES notation for 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate?
The canonical SMILES for 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate is CCOc1cc(C(F)(F)F)ccc1C1(C(N)=O)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)OCC1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate?
The InChIKey is FGRYIGWSXDMSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N3O6/c1-2-41-23-15-19(30(33,34)35)7-12-22(23)29(27(36)39)37-25(17-3-8-20(31)9-4-17)26(18-5-10-21(32)11-6-18)38(29)28(40)44-16-24-42-13-14-43-24/h3-12,15,24-26,37H,2,13-14,16H2,1H3,(H2,36,39).
What are the key properties of 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate?
1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate has a molecular weight of 654.47 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-ylmethyl 2-carbamoyl-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-1-carboxylate is sourced from PubChem (CID 91307332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).