5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C24H21F7N4O4 — CID 134474036

IUPAC5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1cccc(C(F)(F)F)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCOC3)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C24H21F7N4O4/c1-12-5-3-6-15(24(29,30)31)20(12)32-21(36)14-9-16(25)17(10-18(14)39-13(2)23(26,27)28)35-22(37)34-7-4-8-38-11-19(34)33-35/h3,5-6,9-10,13H,4,7-8,11H2,1-2H3,(H,32,36)/t13-/m0/s1
InChIKeyJZOPFGRZWLBWOH-ZDUSSCGKSA-N
MW562.44 g/mol
LogP5.00
Rot. Bonds5

About 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134474036) has the molecular formula C24H21F7N4O4 and a molecular weight of 562.44 g/mol. Its IUPAC name is 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134474036
Molecular FormulaC24H21F7N4O4
Molecular Weight562.44 g/mol
Exact Mass562.15
IUPAC Name5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1cccc(C(F)(F)F)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCOC3)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C24H21F7N4O4/c1-12-5-3-6-15(24(29,30)31)20(12)32-21(36)14-9-16(25)17(10-18(14)39-13(2)23(26,27)28)35-22(37)34-7-4-8-38-11-19(34)33-35/h3,5-6,9-10,13H,4,7-8,11H2,1-2H3,(H,32,36)/t13-/m0/s1
InChIKeyJZOPFGRZWLBWOH-ZDUSSCGKSA-N
XLogP5.00
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134474036) is 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1cccc(C(F)(F)F)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCOC3)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is JZOPFGRZWLBWOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21F7N4O4/c1-12-5-3-6-15(24(29,30)31)20(12)32-21(36)14-9-16(25)17(10-18(14)39-13(2)23(26,27)28)35-22(37)34-7-4-8-38-11-19(34)33-35/h3,5-6,9-10,13H,4,7-8,11H2,1-2H3,(H,32,36)/t13-/m0/s1.
What are the key properties of 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 562.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134474036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).