2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

C26H30FN3O4 — CID 93156261

IUPAC2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC[C@H]3CCCO3)co2)cc1
InChIInChI=1S/C26H30FN3O4/c1-2-32-22-11-7-20(8-12-22)16-30(15-19-5-9-21(27)10-6-19)17-25-29-24(18-34-25)26(31)28-14-23-4-3-13-33-23/h5-12,18,23H,2-4,13-17H2,1H3,(H,28,31)/t23-/m1/s1
InChIKeyYBMHMBOTOTZFMM-HSZRJFAPSA-N
MW467.54 g/mol
LogP4.32
Rot. Bonds11

About 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93156261) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID93156261
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC[C@H]3CCCO3)co2)cc1
InChIInChI=1S/C26H30FN3O4/c1-2-32-22-11-7-20(8-12-22)16-30(15-19-5-9-21(27)10-6-19)17-25-29-24(18-34-25)26(31)28-14-23-4-3-13-33-23/h5-12,18,23H,2-4,13-17H2,1H3,(H,28,31)/t23-/m1/s1
InChIKeyYBMHMBOTOTZFMM-HSZRJFAPSA-N
XLogP4.32
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000234
2-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156748
2-[[benzyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156932
2-[[benzyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002434
2-[(4-ethoxyphenyl)methyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 78793510
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-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42831475
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
2-[(4-fluorophenoxy)methyl]-N-[2-[(2R)-oxan-2-yl]ethyl]-1,3-oxazole-4-carboxamide
CID 42395827
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93157232
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156251
2-[[octanoyl(oxolan-2-ylmethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 4676546

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 93156261) is 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is CCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC[C@H]3CCCO3)co2)cc1.
What is the InChIKey of 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YBMHMBOTOTZFMM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-2-32-22-11-7-20(8-12-22)16-30(15-19-5-9-21(27)10-6-19)17-25-29-24(18-34-25)26(31)28-14-23-4-3-13-33-23/h5-12,18,23H,2-4,13-17H2,1H3,(H,28,31)/t23-/m1/s1.
What are the key properties of 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).