4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C22H18F6N4O3 — CID 134469829

IUPAC4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc(C3CC3)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C22H18F6N4O3/c1-10(22(26,27)28)35-17-9-16(32-21(34)31(2)19(30-32)11-6-7-11)15(25)8-12(17)20(33)29-18-13(23)4-3-5-14(18)24/h3-5,8-11H,6-7H2,1-2H3,(H,29,33)/t10-/m0/s1
InChIKeyUQKUFPPJQJUUEO-JTQLQIEISA-N
MW500.40 g/mol
LogP4.45
Rot. Bonds6

About 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469829) has the molecular formula C22H18F6N4O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134469829
Molecular FormulaC22H18F6N4O3
Molecular Weight500.40 g/mol
Exact Mass500.13
IUPAC Name4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc(C3CC3)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C22H18F6N4O3/c1-10(22(26,27)28)35-17-9-16(32-21(34)31(2)19(30-32)11-6-7-11)15(25)8-12(17)20(33)29-18-13(23)4-3-5-14(18)24/h3-5,8-11H,6-7H2,1-2H3,(H,29,33)/t10-/m0/s1
InChIKeyUQKUFPPJQJUUEO-JTQLQIEISA-N
XLogP4.45
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Related Compounds

Orludodstat
CID 134470179
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
US10815215, Example 21
CID 134469745
US10815215, Example 182
CID 134469746
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778
US10815215, Example 1
CID 134469780
US10815215, Example 8
CID 134469791

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469829) is 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc(C3CC3)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is UQKUFPPJQJUUEO-JTQLQIEISA-N. The full InChI is InChI=1S/C22H18F6N4O3/c1-10(22(26,27)28)35-17-9-16(32-21(34)31(2)19(30-32)11-6-7-11)15(25)8-12(17)20(33)29-18-13(23)4-3-5-14(18)24/h3-5,8-11H,6-7H2,1-2H3,(H,29,33)/t10-/m0/s1.
What are the key properties of 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 500.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).