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

C22H19F5N4O3 — CID 134469907

IUPAC4-(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
SMILESCc1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C1CC1
InChIInChI=1S/C22H19F5N4O3/c1-11(22(25,26)27)34-19-10-18(31-21(33)30(12(2)29-31)13-7-8-13)16(24)9-14(19)20(32)28-17-6-4-3-5-15(17)23/h3-6,9-11,13H,7-8H2,1-2H3,(H,28,32)/t11-/m0/s1
InChIKeySUZMTOVXJAFVBB-NSHDSACASA-N
MW482.41 g/mol
LogP4.54
Rot. Bonds6

About 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

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 (PubChem CID 134469907) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID134469907
Molecular FormulaC22H19F5N4O3
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC Name4-(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
SMILESCc1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C1CC1
InChIInChI=1S/C22H19F5N4O3/c1-11(22(25,26)27)34-19-10-18(31-21(33)30(12(2)29-31)13-7-8-13)16(24)9-14(19)20(32)28-17-6-4-3-5-15(17)23/h3-6,9-11,13H,7-8H2,1-2H3,(H,28,32)/t11-/m0/s1
InChIKeySUZMTOVXJAFVBB-NSHDSACASA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134469802
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
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
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
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
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
(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
1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 147003100
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C1CC1.
What is the InChIKey of 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?
The InChIKey is SUZMTOVXJAFVBB-NSHDSACASA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-11(22(25,26)27)34-19-10-18(31-21(33)30(12(2)29-31)13-7-8-13)16(24)9-14(19)20(32)28-17-6-4-3-5-15(17)23/h3-6,9-11,13H,7-8H2,1-2H3,(H,28,32)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 482.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134469907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).