N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C27H29FN4O4 — CID 3205162

IUPACN'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C27H29FN4O4/c1-36-18-17-30-27(35)26(21-10-12-22(28)13-11-21)32(19-20-7-3-2-4-8-20)25(34)15-14-24(33)31-23-9-5-6-16-29-23/h2-13,16,26H,14-15,17-19H2,1H3,(H,30,35)(H,29,31,33)
InChIKeyABFHJJFKOAFEMW-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.47
Rot. Bonds12

About N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3205162) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3205162
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C27H29FN4O4/c1-36-18-17-30-27(35)26(21-10-12-22(28)13-11-21)32(19-20-7-3-2-4-8-20)25(34)15-14-24(33)31-23-9-5-6-16-29-23/h2-13,16,26H,14-15,17-19H2,1H3,(H,30,35)(H,29,31,33)
InChIKeyABFHJJFKOAFEMW-UHFFFAOYSA-N
XLogP3.47
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3205162) is N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is ABFHJJFKOAFEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-36-18-17-30-27(35)26(21-10-12-22(28)13-11-21)32(19-20-7-3-2-4-8-20)25(34)15-14-24(33)31-23-9-5-6-16-29-23/h2-13,16,26H,14-15,17-19H2,1H3,(H,30,35)(H,29,31,33).
What are the key properties of N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 492.55 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).