2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide

C25H17F6N3O3 — CID 71532413

IUPAC2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3C(F)(F)F)cc(NC(=O)c3ccccc3C(F)(F)F)cc2o1
InChIInChI=1S/C25H17F6N3O3/c1-13-33-21-17(22(35)32-12-14-6-2-4-8-18(14)24(26,27)28)10-15(11-20(21)37-13)34-23(36)16-7-3-5-9-19(16)25(29,30)31/h2-11H,12H2,1H3,(H,32,35)(H,34,36)
InChIKeyQVKYWJQBSSJAQL-UHFFFAOYSA-N
MW521.42 g/mol
LogP6.36
Rot. Bonds5

About 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide

2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide (PubChem CID 71532413) has the molecular formula C25H17F6N3O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide
PubChem CID71532413
Molecular FormulaC25H17F6N3O3
Molecular Weight521.42 g/mol
Exact Mass521.12
IUPAC Name2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3C(F)(F)F)cc(NC(=O)c3ccccc3C(F)(F)F)cc2o1
InChIInChI=1S/C25H17F6N3O3/c1-13-33-21-17(22(35)32-12-14-6-2-4-8-18(14)24(26,27)28)10-15(11-20(21)37-13)34-23(36)16-7-3-5-9-19(16)25(29,30)31/h2-11H,12H2,1H3,(H,32,35)(H,34,36)
InChIKeyQVKYWJQBSSJAQL-UHFFFAOYSA-N
XLogP6.36
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide (CID 71532413) is 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide is Cc1nc2c(C(=O)NCc3ccccc3C(F)(F)F)cc(NC(=O)c3ccccc3C(F)(F)F)cc2o1.
What is the InChIKey of 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is QVKYWJQBSSJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O3/c1-13-33-21-17(22(35)32-12-14-6-2-4-8-18(14)24(26,27)28)10-15(11-20(21)37-13)34-23(36)16-7-3-5-9-19(16)25(29,30)31/h2-11H,12H2,1H3,(H,32,35)(H,34,36).
What are the key properties of 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide?
2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 521.42 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 71532413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).