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

C25H25F6N3O2 — CID 46147603

IUPAC2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H25F6N3O2/c1-16(2)11-32-23(35)21-15-36-22(33-21)14-34(12-17-5-3-7-19(9-17)24(26,27)28)13-18-6-4-8-20(10-18)25(29,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,32,35)
InChIKeyXZAJSQFEQRXXQD-UHFFFAOYSA-N
MW513.48 g/mol
LogP6.30
Rot. Bonds9

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

2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 46147603) has the molecular formula C25H25F6N3O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID46147603
Molecular FormulaC25H25F6N3O2
Molecular Weight513.48 g/mol
Exact Mass513.19
IUPAC Name2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H25F6N3O2/c1-16(2)11-32-23(35)21-15-36-22(33-21)14-34(12-17-5-3-7-19(9-17)24(26,27)28)13-18-6-4-8-20(10-18)25(29,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,32,35)
InChIKeyXZAJSQFEQRXXQD-UHFFFAOYSA-N
XLogP6.30
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 56.30
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-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42682095
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436
N-(2-methylpropyl)-2-[[2-methylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 1195819
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98401339
N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156329
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46000176
N-[(2R)-butan-2-yl]-2-[[(2-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156285
2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42829420
2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42831924

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (CID 46147603) is 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is XZAJSQFEQRXXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O2/c1-16(2)11-32-23(35)21-15-36-22(33-21)14-34(12-17-5-3-7-19(9-17)24(26,27)28)13-18-6-4-8-20(10-18)25(29,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,32,35).
What are the key properties of 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46147603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).