N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide

C22H21ClFN3O4 — CID 130300205

IUPACN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21ClFN3O4/c1-13(2)26(11-18(28)25-10-14-6-5-9-17(23)20(14)24)19(29)12-27-21(30)15-7-3-4-8-16(15)22(27)31/h3-9,13H,10-12H2,1-2H3,(H,25,28)
InChIKeyIUANUACDSHBTAF-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide

N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide (PubChem CID 130300205) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide
PubChem CID130300205
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21ClFN3O4/c1-13(2)26(11-18(28)25-10-14-6-5-9-17(23)20(14)24)19(29)12-27-21(30)15-7-3-4-8-16(15)22(27)31/h3-9,13H,10-12H2,1-2H3,(H,25,28)
InChIKeyIUANUACDSHBTAF-UHFFFAOYSA-N
XLogP2.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide (CID 130300205) is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide?
The InChIKey is IUANUACDSHBTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-13(2)26(11-18(28)25-10-14-6-5-9-17(23)20(14)24)19(29)12-27-21(30)15-7-3-4-8-16(15)22(27)31/h3-9,13H,10-12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide?
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide has a molecular weight of 445.88 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 130300205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).