2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate

C20H20Cl2F3N5O4 — CID 142798116

IUPAC2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4cc(Cl)c(Cl)cc4n32)C1
InChIInChI=1S/C20H20Cl2F3N5O4/c1-9(2)8-34-18(33)29-4-3-10(7-29)15(31)28-19(20(23,24)25)16(32)27-17-26-13-5-11(21)12(22)6-14(13)30(17)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,28,31)(H,26,27,32)
InChIKeyXOQHWBWYOCBPLX-UHFFFAOYSA-N
MW522.31 g/mol
LogP3.74
Rot. Bonds4

About 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate

2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142798116) has the molecular formula C20H20Cl2F3N5O4 and a molecular weight of 522.31 g/mol. Its IUPAC name is 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID142798116
Molecular FormulaC20H20Cl2F3N5O4
Molecular Weight522.31 g/mol
Exact Mass521.08
IUPAC Name2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4cc(Cl)c(Cl)cc4n32)C1
InChIInChI=1S/C20H20Cl2F3N5O4/c1-9(2)8-34-18(33)29-4-3-10(7-29)15(31)28-19(20(23,24)25)16(32)27-17-26-13-5-11(21)12(22)6-14(13)30(17)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,28,31)(H,26,27,32)
InChIKeyXOQHWBWYOCBPLX-UHFFFAOYSA-N
XLogP3.74
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 142798116) is 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)COC(=O)N1CCC(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4cc(Cl)c(Cl)cc4n32)C1.
What is the InChIKey of 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XOQHWBWYOCBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N5O4/c1-9(2)8-34-18(33)29-4-3-10(7-29)15(31)28-19(20(23,24)25)16(32)27-17-26-13-5-11(21)12(22)6-14(13)30(17)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,28,31)(H,26,27,32).
What are the key properties of 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 522.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142798116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).