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

C29H28F3N3O2 — CID 46147461

IUPAC2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1CN(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NC(C)c2ccccc2)co1
InChIInChI=1S/C29H28F3N3O2/c1-20-9-6-7-13-24(20)17-35(16-22-10-8-14-25(15-22)29(30,31)32)18-27-34-26(19-37-27)28(36)33-21(2)23-11-4-3-5-12-23/h3-15,19,21H,16-18H2,1-2H3,(H,33,36)
InChIKeyCEEKVKRUDHNKLK-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.70
Rot. Bonds9

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

2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46147461) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46147461
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1CN(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NC(C)c2ccccc2)co1
InChIInChI=1S/C29H28F3N3O2/c1-20-9-6-7-13-24(20)17-35(16-22-10-8-14-25(15-22)29(30,31)32)18-27-34-26(19-37-27)28(36)33-21(2)23-11-4-3-5-12-23/h3-15,19,21H,16-18H2,1-2H3,(H,33,36)
InChIKeyCEEKVKRUDHNKLK-UHFFFAOYSA-N
XLogP6.70
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98401339
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000284
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191
N-[(2R)-butan-2-yl]-2-[[(2-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156285
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42682095
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (CID 46147461) is 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is Cc1ccccc1CN(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NC(C)c2ccccc2)co1.
What is the InChIKey of 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is CEEKVKRUDHNKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-20-9-6-7-13-24(20)17-35(16-22-10-8-14-25(15-22)29(30,31)32)18-27-34-26(19-37-27)28(36)33-21(2)23-11-4-3-5-12-23/h3-15,19,21H,16-18H2,1-2H3,(H,33,36).
What are the key properties of 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46147461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).