5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C23H24F4N4O3 — CID 134469780

IUPAC5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1ccccc1NC(=O)c1cc(F)c(-n2nc(C)n(C(C)C)c2=O)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C23H24F4N4O3/c1-12(2)30-15(5)29-31(22(30)33)19-11-20(34-14(4)23(25,26)27)16(10-17(19)24)21(32)28-18-9-7-6-8-13(18)3/h6-12,14H,1-5H3,(H,28,32)/t14-/m0/s1
InChIKeyIFYSNBXAAHMRJF-AWEZNQCLSA-N
MW480.46 g/mol
LogP4.95
Rot. Bonds6

About 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469780) has the molecular formula C23H24F4N4O3 and a molecular weight of 480.46 g/mol. Its IUPAC name is 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134469780
Molecular FormulaC23H24F4N4O3
Molecular Weight480.46 g/mol
Exact Mass480.18
IUPAC Name5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1ccccc1NC(=O)c1cc(F)c(-n2nc(C)n(C(C)C)c2=O)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C23H24F4N4O3/c1-12(2)30-15(5)29-31(22(30)33)19-11-20(34-14(4)23(25,26)27)16(10-17(19)24)21(32)28-18-9-7-6-8-13(18)3/h6-12,14H,1-5H3,(H,28,32)/t14-/m0/s1
InChIKeyIFYSNBXAAHMRJF-AWEZNQCLSA-N
XLogP4.95
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Orludodstat
CID 134470179
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-trifluoromethyl-phenyl)-ureido]-benzamide
CID 44394959
US10815215, Example 17
CID 134470039
US10815215, Example 221
CID 134470198
US10968216, Example 70
CID 134473898
US10968216, Example 6
CID 134474275
US10968216, Example 224
CID 134474394
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(3-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 44394972
US10815215, Example 21
CID 134469745
US10815215, Example 182
CID 134469746
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469780) is 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1ccccc1NC(=O)c1cc(F)c(-n2nc(C)n(C(C)C)c2=O)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is IFYSNBXAAHMRJF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F4N4O3/c1-12(2)30-15(5)29-31(22(30)33)19-11-20(34-14(4)23(25,26)27)16(10-17(19)24)21(32)28-18-9-7-6-8-13(18)3/h6-12,14H,1-5H3,(H,28,32)/t14-/m0/s1.
What are the key properties of 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 480.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-yl)-N-(2-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).