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

C22H19F5N4O3 — CID 134470225

IUPAC4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc(C3CC3)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1F)C(F)(F)F
InChIInChI=1S/C22H19F5N4O3/c1-11(22(25,26)27)34-18-10-17(31-21(33)30(2)19(29-31)12-7-8-12)15(24)9-13(18)20(32)28-16-6-4-3-5-14(16)23/h3-6,9-12H,7-8H2,1-2H3,(H,28,32)/t11-/m0/s1
InChIKeyIHEHUNIVRIAAMA-NSHDSACASA-N
MW482.41 g/mol
LogP4.31
Rot. Bonds6

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

4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134470225) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-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)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134470225
Molecular FormulaC22H19F5N4O3
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC Name4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc(C3CC3)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1F)C(F)(F)F
InChIInChI=1S/C22H19F5N4O3/c1-11(22(25,26)27)34-18-10-17(31-21(33)30(2)19(29-31)12-7-8-12)15(24)9-13(18)20(32)28-16-6-4-3-5-14(16)23/h3-6,9-12H,7-8H2,1-2H3,(H,28,32)/t11-/m0/s1
InChIKeyIHEHUNIVRIAAMA-NSHDSACASA-N
XLogP4.31
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(4-cyclopropyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469907
tert-butyl 4-(3-cyclobutyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 134469753
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470391
5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134474495
(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 175713564
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 134474142
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473929
N-(2-chloro-6-fluorophenyl)-4-[4-cyclopropyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470310
1-[4-[(2,6-difluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134470328
5-fluoro-N-(4-fluoro-2-methylphenyl)-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473983
1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 134470299
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473931

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-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)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134470225) is 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-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)-5-fluoro-N-(2-fluorophenyl)-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)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc(C3CC3)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1F)C(F)(F)F.
What is the InChIKey of 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is IHEHUNIVRIAAMA-NSHDSACASA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-11(22(25,26)27)34-18-10-17(31-21(33)30(2)19(29-31)12-7-8-12)15(24)9-13(18)20(32)28-16-6-4-3-5-14(16)23/h3-6,9-12H,7-8H2,1-2H3,(H,28,32)/t11-/m0/s1.
What are the key properties of 4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 482.41 g/mol, XLogP of 4.31, 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)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134470225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).