2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

C23H25F3N4O2 — CID 42835128

IUPAC2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2ccncc2)co1
InChIInChI=1S/C23H25F3N4O2/c1-3-16(2)30(13-18-5-4-6-19(11-18)23(24,25)26)14-21-29-20(15-32-21)22(31)28-12-17-7-9-27-10-8-17/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,31)
InChIKeyMYRKKAMWZLVXEO-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.82
Rot. Bonds9

About 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42835128) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42835128
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2ccncc2)co1
InChIInChI=1S/C23H25F3N4O2/c1-3-16(2)30(13-18-5-4-6-19(11-18)23(24,25)26)14-21-29-20(15-32-21)22(31)28-12-17-7-9-27-10-8-17/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,31)
InChIKeyMYRKKAMWZLVXEO-UHFFFAOYSA-N
XLogP4.82
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

N-benzyl-2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156329
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
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-(2-methoxyethyl)-2-[[1-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46149284
2-(2-aminoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3424318
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
2-[[[(1R)-1-phenylethyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158089
2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833708
2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834405
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436
2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834338

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42835128) is 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is CCC(C)N(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2ccncc2)co1.
What is the InChIKey of 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MYRKKAMWZLVXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-3-16(2)30(13-18-5-4-6-19(11-18)23(24,25)26)14-21-29-20(15-32-21)22(31)28-12-17-7-9-27-10-8-17/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,31).
What are the key properties of 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42835128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).