2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide

C22H20Cl2F2N4O2 — CID 162661214

IUPAC2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide
SMILESCC(=O)Nc1ccc(Cl)cc1C(F)(F)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H20Cl2F2N4O2/c1-13(31)30-19-6-4-14(23)11-17(19)22(25,26)21(32)29-9-2-8-27-18-7-10-28-20-12-15(24)3-5-16(18)20/h3-7,10-12H,2,8-9H2,1H3,(H,27,28)(H,29,32)(H,30,31)
InChIKeyDPGCOPUTNLOWMG-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.21
Rot. Bonds8

About 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide

2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide (PubChem CID 162661214) has the molecular formula C22H20Cl2F2N4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide
PubChem CID162661214
Molecular FormulaC22H20Cl2F2N4O2
Molecular Weight481.33 g/mol
Exact Mass480.09
IUPAC Name2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide
SMILESCC(=O)Nc1ccc(Cl)cc1C(F)(F)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H20Cl2F2N4O2/c1-13(31)30-19-6-4-14(23)11-17(19)22(25,26)21(32)29-9-2-8-27-18-7-10-28-20-12-15(24)3-5-16(18)20/h3-7,10-12H,2,8-9H2,1H3,(H,27,28)(H,29,32)(H,30,31)
InChIKeyDPGCOPUTNLOWMG-UHFFFAOYSA-N
XLogP5.21
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
The IUPAC name of 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide (CID 162661214) is 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide is CC(=O)Nc1ccc(Cl)cc1C(F)(F)C(=O)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
The InChIKey is DPGCOPUTNLOWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N4O2/c1-13(31)30-19-6-4-14(23)11-17(19)22(25,26)21(32)29-9-2-8-27-18-7-10-28-20-12-15(24)3-5-16(18)20/h3-7,10-12H,2,8-9H2,1H3,(H,27,28)(H,29,32)(H,30,31).
What are the key properties of 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide has a molecular weight of 481.33 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide is sourced from PubChem (CID 162661214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).