cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C20H20Cl2N2O3 — CID 141067805

IUPACcyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OC1CCCC1)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-12(20(26)27-15-4-2-3-5-15)13-6-8-14(9-7-13)24-19(25)18-16(21)10-23-11-17(18)22/h6-12,15H,2-5H2,1H3,(H,24,25)
InChIKeyXROHQMINODUIIR-UHFFFAOYSA-N
MW407.30 g/mol
LogP5.23
Rot. Bonds5

About cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 141067805) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namecyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID141067805
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Namecyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OC1CCCC1)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-12(20(26)27-15-4-2-3-5-15)13-6-8-14(9-7-13)24-19(25)18-16(21)10-23-11-17(18)22/h6-12,15H,2-5H2,1H3,(H,24,25)
InChIKeyXROHQMINODUIIR-UHFFFAOYSA-N
XLogP5.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The IUPAC name of cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 141067805) is cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CC(C(=O)OC1CCCC1)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1.
What is the InChIKey of cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is XROHQMINODUIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-12(20(26)27-15-4-2-3-5-15)13-6-8-14(9-7-13)24-19(25)18-16(21)10-23-11-17(18)22/h6-12,15H,2-5H2,1H3,(H,24,25).
What are the key properties of cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 407.30 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 141067805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).