2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C21H22Cl2FN3O4 — CID 146449898

IUPAC2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(O)CNC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(Cl)c2)c2n1CCCC2
InChIInChI=1S/C21H22Cl2FN3O4/c1-21(2,31)10-25-20(30)18(28)17-16(23)15(14-5-3-4-8-27(14)17)19(29)26-11-6-7-13(24)12(22)9-11/h6-7,9,31H,3-5,8,10H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyDXBGBENMNLPKAL-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.59
Rot. Bonds6

About 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146449898) has the molecular formula C21H22Cl2FN3O4 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146449898
Molecular FormulaC21H22Cl2FN3O4
Molecular Weight470.33 g/mol
Exact Mass469.10
IUPAC Name2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC(C)(O)CNC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(Cl)c2)c2n1CCCC2
InChIInChI=1S/C21H22Cl2FN3O4/c1-21(2,31)10-25-20(30)18(28)17-16(23)15(14-5-3-4-8-27(14)17)19(29)26-11-6-7-13(24)12(22)9-11/h6-7,9,31H,3-5,8,10H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyDXBGBENMNLPKAL-UHFFFAOYSA-N
XLogP3.59
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146449898) is 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CC(C)(O)CNC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(Cl)c2)c2n1CCCC2.
What is the InChIKey of 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is DXBGBENMNLPKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O4/c1-21(2,31)10-25-20(30)18(28)17-16(23)15(14-5-3-4-8-27(14)17)19(29)26-11-6-7-13(24)12(22)9-11/h6-7,9,31H,3-5,8,10H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 470.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146449898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).