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

C28H23F6N3O2 — CID 46147604

IUPACN-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F6N3O2/c29-27(30,31)22-10-4-8-20(12-22)15-37(16-21-9-5-11-23(13-21)28(32,33)34)17-25-36-24(18-39-25)26(38)35-14-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,35,38)
InChIKeyZESNIQUTHBGFHY-UHFFFAOYSA-N
MW547.50 g/mol
LogP6.84
Rot. Bonds9

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

N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46147604) has the molecular formula C28H23F6N3O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46147604
Molecular FormulaC28H23F6N3O2
Molecular Weight547.50 g/mol
Exact Mass547.17
IUPAC NameN-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F6N3O2/c29-27(30,31)22-10-4-8-20(12-22)15-37(16-21-9-5-11-23(13-21)28(32,33)34)17-25-36-24(18-39-25)26(38)35-14-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,35,38)
InChIKeyZESNIQUTHBGFHY-UHFFFAOYSA-N
XLogP6.84
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
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
2-(2-aminoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3424318
2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835128
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-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42831924
2-[[furan-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42831940

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 46147604) is N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ccccc1)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ZESNIQUTHBGFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O2/c29-27(30,31)22-10-4-8-20(12-22)15-37(16-21-9-5-11-23(13-21)28(32,33)34)17-25-36-24(18-39-25)26(38)35-14-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,35,38).
What are the key properties of N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46147604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).