N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide

C28H26F3N3O2 — CID 42831954

IUPACN-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3ccccc3)co2)c1
InChIInChI=1S/C28H26F3N3O2/c1-20-7-5-10-22(13-20)16-34(17-23-11-6-12-24(14-23)28(29,30)31)18-26-33-25(19-36-26)27(35)32-15-21-8-3-2-4-9-21/h2-14,19H,15-18H2,1H3,(H,32,35)
InChIKeyPDWLXYDIGAPUQB-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.13
Rot. Bonds9

About N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42831954) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID42831954
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC NameN-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3ccccc3)co2)c1
InChIInChI=1S/C28H26F3N3O2/c1-20-7-5-10-22(13-20)16-34(17-23-11-6-12-24(14-23)28(29,30)31)18-26-33-25(19-36-26)27(35)32-15-21-8-3-2-4-9-21/h2-14,19H,15-18H2,1H3,(H,32,35)
InChIKeyPDWLXYDIGAPUQB-UHFFFAOYSA-N
XLogP6.13
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156329
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000365
N-benzyl-2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000381
2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835128
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
2-(2-aminoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3424318
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98401339
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42682095
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46000364

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 42831954) is N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is Cc1cccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3ccccc3)co2)c1.
What is the InChIKey of N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is PDWLXYDIGAPUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-20-7-5-10-22(13-20)16-34(17-23-11-6-12-24(14-23)28(29,30)31)18-26-33-25(19-36-26)27(35)32-15-21-8-3-2-4-9-21/h2-14,19H,15-18H2,1H3,(H,32,35).
What are the key properties of N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).