N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide

C26H27FN4O3 — CID 3208402

IUPACN'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2F)c1
InChIInChI=1S/C26H27FN4O3/c1-19-13-15-28-23(17-19)30-24(32)11-12-26(34)31(22-10-6-5-9-21(22)27)18-25(33)29-16-14-20-7-3-2-4-8-20/h2-10,13,15,17H,11-12,14,16,18H2,1H3,(H,29,33)(H,28,30,32)
InChIKeyIKVIFGHQUNHFEU-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.64
Rot. Bonds10

About N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide

N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide (PubChem CID 3208402) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
PubChem CID3208402
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC NameN'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2F)c1
InChIInChI=1S/C26H27FN4O3/c1-19-13-15-28-23(17-19)30-24(32)11-12-26(34)31(22-10-6-5-9-21(22)27)18-25(33)29-16-14-20-7-3-2-4-8-20/h2-10,13,15,17H,11-12,14,16,18H2,1H3,(H,29,33)(H,28,30,32)
InChIKeyIKVIFGHQUNHFEU-UHFFFAOYSA-N
XLogP3.64
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(2,3-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208386
N'-(4-ethoxyphenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208392
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208417
N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204774
N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3866552
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208424
N'-(2-fluorophenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3204880
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205250
N-(4-methyl-2-pyridinyl)-2-phenylacetamide
CID 4232423
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N'-(2-ethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205189
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208472

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
The IUPAC name of N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide (CID 3208402) is N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
The canonical SMILES for N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide is Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2F)c1.
What is the InChIKey of N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
The InChIKey is IKVIFGHQUNHFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-19-13-15-28-23(17-19)30-24(32)11-12-26(34)31(22-10-6-5-9-21(22)27)18-25(33)29-16-14-20-7-3-2-4-8-20/h2-10,13,15,17H,11-12,14,16,18H2,1H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide has a molecular weight of 462.53 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide is sourced from PubChem (CID 3208402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).