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

C24H29FN4O4 — CID 647436

IUPACN'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H29FN4O4/c1-17-10-11-26-21(13-17)28-22(30)8-9-24(32)29(15-18-4-6-19(25)7-5-18)16-23(31)27-14-20-3-2-12-33-20/h4-7,10-11,13,20H,2-3,8-9,12,14-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyVRDDLKSPKDLLES-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.57
Rot. Bonds10

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

N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 647436) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID647436
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC NameN'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H29FN4O4/c1-17-10-11-26-21(13-17)28-22(30)8-9-24(32)29(15-18-4-6-19(25)7-5-18)16-23(31)27-14-20-3-2-12-33-20/h4-7,10-11,13,20H,2-3,8-9,12,14-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyVRDDLKSPKDLLES-UHFFFAOYSA-N
XLogP2.57
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide with MolForge

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Related Compounds

Pentanedioic acid cyclohexylcarbamoylmethyl-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 645755
Pentanedioic acid cyclopentylcarbamoylmethyl-(4-fluoro-benzyl)-amide pyridin-2-ylamide
CID 646044
N-(Benzylcarbamoyl-methyl)-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 650893
N-Pyridin-2-yl-N'-(tetrahydro-furan-2-ylmethyl)-N'-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 651646
N-[(3-Methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 655765
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 656162
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 3197281
N-Benzyl-N-(phenethylcarbamoyl-methyl)-N'-pyridin-2-yl-succinamide
CID 3204784
N-(4-Fluoro-benzyl)-N-(phenethylcarbamoyl-methyl)-N'-pyridin-2-yl-succinamide
CID 3204787
N-(Benzylcarbamoyl-methyl)-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 3204821
N-(4-Fluoro-benzyl)-N-[(4-fluoro-benzylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 3204847
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-fluoro-phenyl)-N'-pyridin-2-yl-succinamide
CID 3204855

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 647436) is N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)c1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is VRDDLKSPKDLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-17-10-11-26-21(13-17)28-22(30)8-9-24(32)29(15-18-4-6-19(25)7-5-18)16-23(31)27-14-20-3-2-12-33-20/h4-7,10-11,13,20H,2-3,8-9,12,14-16H2,1H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 456.52 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 647436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).