2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

C25H22F2N4O2 — CID 46149195

IUPAC2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1coc(CN(Cc2ccccc2)Cc2ccc(F)cc2F)n1
InChIInChI=1S/C25H22F2N4O2/c26-21-7-6-20(22(27)12-21)15-31(14-19-4-2-1-3-5-19)16-24-30-23(17-33-24)25(32)29-13-18-8-10-28-11-9-18/h1-12,17H,13-16H2,(H,29,32)
InChIKeyUVHZFARUIOEWCI-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.48
Rot. Bonds9

About 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46149195) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46149195
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1coc(CN(Cc2ccccc2)Cc2ccc(F)cc2F)n1
InChIInChI=1S/C25H22F2N4O2/c26-21-7-6-20(22(27)12-21)15-31(14-19-4-2-1-3-5-19)16-24-30-23(17-33-24)25(32)29-13-18-8-10-28-11-9-18/h1-12,17H,13-16H2,(H,29,32)
InChIKeyUVHZFARUIOEWCI-UHFFFAOYSA-N
XLogP4.48
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834853
N-benzyl-2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000381
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[(2,4-difluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42830802
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
N-[(2R)-butan-2-yl]-2-[[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156801
2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833572
2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002445
2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42681143
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155594
2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93155434
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46149195) is 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccncc1)c1coc(CN(Cc2ccccc2)Cc2ccc(F)cc2F)n1.
What is the InChIKey of 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is UVHZFARUIOEWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c26-21-7-6-20(22(27)12-21)15-31(14-19-4-2-1-3-5-19)16-24-30-23(17-33-24)25(32)29-13-18-8-10-28-11-9-18/h1-12,17H,13-16H2,(H,29,32).
What are the key properties of 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46149195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).