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

C25H28F3N3O2 — CID 93156329

IUPACN-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)[C@@H](C)N(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2ccccc2)co1
InChIInChI=1S/C25H28F3N3O2/c1-17(2)18(3)31(14-20-10-7-11-21(12-20)25(26,27)28)15-23-30-22(16-33-23)24(32)29-13-19-8-5-4-6-9-19/h4-12,16-18H,13-15H2,1-3H3,(H,29,32)/t18-/m1/s1
InChIKeyCGBWTTXLGLJCBR-GOSISDBHSA-N
MW459.51 g/mol
LogP5.67
Rot. Bonds9

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

N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93156329) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID93156329
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC NameN-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)[C@@H](C)N(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2ccccc2)co1
InChIInChI=1S/C25H28F3N3O2/c1-17(2)18(3)31(14-20-10-7-11-21(12-20)25(26,27)28)15-23-30-22(16-33-23)24(32)29-13-19-8-5-4-6-9-19/h4-12,16-18H,13-15H2,1-3H3,(H,29,32)/t18-/m1/s1
InChIKeyCGBWTTXLGLJCBR-GOSISDBHSA-N
XLogP5.67
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.67
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-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835128
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
CID 42831995
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
N-(2-methoxyethyl)-2-[[1-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46149284
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
2-[[[(1R)-1-phenylethyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158089
2-(2-aminoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3424318
N-benzyl-2-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 42835074
N-[2-(dimethylamino)ethyl]-2-[[(3-methoxyphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155495
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98401339

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 93156329) is N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is CC(C)[C@@H](C)N(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2ccccc2)co1.
What is the InChIKey of N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is CGBWTTXLGLJCBR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-17(2)18(3)31(14-20-10-7-11-21(12-20)25(26,27)28)15-23-30-22(16-33-23)24(32)29-13-19-8-5-4-6-9-19/h4-12,16-18H,13-15H2,1-3H3,(H,29,32)/t18-/m1/s1.
What are the key properties of N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93156329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).