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

C27H29FN4O4 — CID 3205213

IUPACN'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4/c1-19-6-8-20(9-7-19)26(27(35)30-17-18-36-2)32(22-12-10-21(28)11-13-22)25(34)15-14-24(33)31-23-5-3-4-16-29-23/h3-13,16,26H,14-15,17-18H2,1-2H3,(H,30,35)(H,29,31,33)
InChIKeyQJAZBQRTRLJMRN-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.78
Rot. Bonds11

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

N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3205213) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3205213
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4/c1-19-6-8-20(9-7-19)26(27(35)30-17-18-36-2)32(22-12-10-21(28)11-13-22)25(34)15-14-24(33)31-23-5-3-4-16-29-23/h3-13,16,26H,14-15,17-18H2,1-2H3,(H,30,35)(H,29,31,33)
InChIKeyQJAZBQRTRLJMRN-UHFFFAOYSA-N
XLogP3.78
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.78
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'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3205213) is N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1.
What is the InChIKey of N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is QJAZBQRTRLJMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-19-6-8-20(9-7-19)26(27(35)30-17-18-36-2)32(22-12-10-21(28)11-13-22)25(34)15-14-24(33)31-23-5-3-4-16-29-23/h3-13,16,26H,14-15,17-18H2,1-2H3,(H,30,35)(H,29,31,33).
What are the key properties of N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 492.55 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).