2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide

C23H18Cl4N2O2 — CID 158750255

IUPAC2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide
SMILESCC(=O)CC(C(=O)N[C@@H](c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cn1)c1cccc(Cl)c1
InChIInChI=1S/C23H18Cl4N2O2/c1-13(30)9-18(14-3-2-4-16(24)10-14)23(31)29-22(21-8-6-17(25)12-28-21)15-5-7-19(26)20(27)11-15/h2-8,10-12,18,22H,9H2,1H3,(H,29,31)/t18?,22-/m0/s1
InChIKeyXONVYWOAPUTFDZ-YSYXNDDBSA-N
MW496.22 g/mol
LogP6.66
Rot. Bonds7

About 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide

2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide (PubChem CID 158750255) has the molecular formula C23H18Cl4N2O2 and a molecular weight of 496.22 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide
PubChem CID158750255
Molecular FormulaC23H18Cl4N2O2
Molecular Weight496.22 g/mol
Exact Mass494.01
IUPAC Name2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide
SMILESCC(=O)CC(C(=O)N[C@@H](c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cn1)c1cccc(Cl)c1
InChIInChI=1S/C23H18Cl4N2O2/c1-13(30)9-18(14-3-2-4-16(24)10-14)23(31)29-22(21-8-6-17(25)12-28-21)15-5-7-19(26)20(27)11-15/h2-8,10-12,18,22H,9H2,1H3,(H,29,31)/t18?,22-/m0/s1
InChIKeyXONVYWOAPUTFDZ-YSYXNDDBSA-N
XLogP6.66
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.22
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide (CID 158750255) is 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide is CC(=O)CC(C(=O)N[C@@H](c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cn1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide?
The InChIKey is XONVYWOAPUTFDZ-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H18Cl4N2O2/c1-13(30)9-18(14-3-2-4-16(24)10-14)23(31)29-22(21-8-6-17(25)12-28-21)15-5-7-19(26)20(27)11-15/h2-8,10-12,18,22H,9H2,1H3,(H,29,31)/t18?,22-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide?
2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide has a molecular weight of 496.22 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-oxopentanamide is sourced from PubChem (CID 158750255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).