N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide

C26H27FN4O3 — CID 3208424

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H27FN4O3/c1-19-13-14-28-23(15-19)30-24(32)11-12-26(34)31(17-21-7-9-22(27)10-8-21)18-25(33)29-16-20-5-3-2-4-6-20/h2-10,13-15H,11-12,16-18H2,1H3,(H,29,33)(H,28,30,32)
InChIKeySMYMJPRFWRCVRG-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.59
Rot. Bonds10

About N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide

N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 3208424) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
PubChem CID3208424
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H27FN4O3/c1-19-13-14-28-23(15-19)30-24(32)11-12-26(34)31(17-21-7-9-22(27)10-8-21)18-25(33)29-16-20-5-3-2-4-6-20/h2-10,13-15H,11-12,16-18H2,1H3,(H,29,33)(H,28,30,32)
InChIKeySMYMJPRFWRCVRG-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(4-methyl-2-pyridinyl)butanediamide
CID 3713804
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204846
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208417
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204818
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 655501
N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208402
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbutanediamide
CID 3204817
2-[acetyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 113162350
N'-(2,3-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208386
N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204890
N-(4-methyl-2-pyridinyl)-2-phenylacetamide
CID 4232423

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide (CID 3208424) is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide is Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)c1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The InChIKey is SMYMJPRFWRCVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-19-13-14-28-23(15-19)30-24(32)11-12-26(34)31(17-21-7-9-22(27)10-8-21)18-25(33)29-16-20-5-3-2-4-6-20/h2-10,13-15H,11-12,16-18H2,1H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 462.53 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 3208424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).