2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C25H25F4N3O3 — CID 46000234

IUPAC2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H25F4N3O3/c26-20-9-5-18(6-10-20)14-32(13-17-3-7-19(8-4-17)25(27,28)29)15-23-31-22(16-35-23)24(33)30-12-21-2-1-11-34-21/h3-10,16,21H,1-2,11-15H2,(H,30,33)
InChIKeyPRTCAWFXHJGPLR-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.94
Rot. Bonds9

About 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000234) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000234
Molecular FormulaC25H25F4N3O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H25F4N3O3/c26-20-9-5-18(6-10-20)14-32(13-17-3-7-19(8-4-17)25(27,28)29)15-23-31-22(16-35-23)24(33)30-12-21-2-1-11-34-21/h3-10,16,21H,1-2,11-15H2,(H,30,33)
InChIKeyPRTCAWFXHJGPLR-UHFFFAOYSA-N
XLogP4.94
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156261
2-[[benzyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156932
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-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156737
2-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156748
2-[[benzyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002434
2-[[furan-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42831940
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93157232
N-ethyl-2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42833102
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
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-[(4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 127266916

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46000234) is 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCC1CCCO1)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is PRTCAWFXHJGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O3/c26-20-9-5-18(6-10-20)14-32(13-17-3-7-19(8-4-17)25(27,28)29)15-23-31-22(16-35-23)24(33)30-12-21-2-1-11-34-21/h3-10,16,21H,1-2,11-15H2,(H,30,33).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).