N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C26H27FN4O3 — CID 3204838

IUPACN'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C26H27FN4O3/c1-18-13-19(2)15-22(14-18)31(17-25(33)29-16-20-6-8-21(27)9-7-20)26(34)11-10-24(32)30-23-5-3-4-12-28-23/h3-9,12-15H,10-11,16-17H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyQLQVYFAHLAKYKY-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.91
Rot. Bonds9

About N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204838) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204838
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC NameN'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C26H27FN4O3/c1-18-13-19(2)15-22(14-18)31(17-25(33)29-16-20-6-8-21(27)9-7-20)26(34)11-10-24(32)30-23-5-3-4-12-28-23/h3-9,12-15H,10-11,16-17H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyQLQVYFAHLAKYKY-UHFFFAOYSA-N
XLogP3.91
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3204838) is N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide is Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is QLQVYFAHLAKYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-18-13-19(2)15-22(14-18)31(17-25(33)29-16-20-6-8-21(27)9-7-20)26(34)11-10-24(32)30-23-5-3-4-12-28-23/h3-9,12-15H,10-11,16-17H2,1-2H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 462.53 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).