2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

C26H20F6N4O3 — CID 118466445

IUPAC2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)c1
InChIInChI=1S/C26H20F6N4O3/c1-25(2,29)24(38)34-12-13-9-17(20(21(27)28)33-11-13)22(37)35-16-7-8-19-18(10-16)36-23(39-19)14-3-5-15(6-4-14)26(30,31)32/h3-11,21H,12H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyHVXWJODMQOWUQD-UHFFFAOYSA-N
MW550.46 g/mol
LogP6.46
Rot. Bonds7

About 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (PubChem CID 118466445) has the molecular formula C26H20F6N4O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
PubChem CID118466445
Molecular FormulaC26H20F6N4O3
Molecular Weight550.46 g/mol
Exact Mass550.14
IUPAC Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)c1
InChIInChI=1S/C26H20F6N4O3/c1-25(2,29)24(38)34-12-13-9-17(20(21(27)28)33-11-13)22(37)35-16-7-8-19-18(10-16)36-23(39-19)14-3-5-15(6-4-14)26(30,31)32/h3-11,21H,12H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyHVXWJODMQOWUQD-UHFFFAOYSA-N
XLogP6.46
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (CID 118466445) is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)c1.
What is the InChIKey of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
The InChIKey is HVXWJODMQOWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O3/c1-25(2,29)24(38)34-12-13-9-17(20(21(27)28)33-11-13)22(37)35-16-7-8-19-18(10-16)36-23(39-19)14-3-5-15(6-4-14)26(30,31)32/h3-11,21H,12H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide?
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide has a molecular weight of 550.46 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118466445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).