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

C27H25F3N4O2 — CID 42831875

IUPAC2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3cccnc3)co2)cc1
InChIInChI=1S/C27H25F3N4O2/c1-19-7-9-20(10-8-19)15-34(16-21-4-2-6-23(12-21)27(28,29)30)17-25-33-24(18-36-25)26(35)32-14-22-5-3-11-31-13-22/h2-13,18H,14-17H2,1H3,(H,32,35)
InChIKeyQNJRIGGQKNLOME-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.53
Rot. Bonds9

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

2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42831875) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42831875
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3cccnc3)co2)cc1
InChIInChI=1S/C27H25F3N4O2/c1-19-7-9-20(10-8-19)15-34(16-21-4-2-6-23(12-21)27(28,29)30)17-25-33-24(18-36-25)26(35)32-14-22-5-3-11-31-13-22/h2-13,18H,14-17H2,1H3,(H,32,35)
InChIKeyQNJRIGGQKNLOME-UHFFFAOYSA-N
XLogP5.53
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42831875) is 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is Cc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3cccnc3)co2)cc1.
What is the InChIKey of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is QNJRIGGQKNLOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-19-7-9-20(10-8-19)15-34(16-21-4-2-6-23(12-21)27(28,29)30)17-25-33-24(18-36-25)26(35)32-14-22-5-3-11-31-13-22/h2-13,18H,14-17H2,1H3,(H,32,35).
What are the key properties of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).