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

C22H21F5N4O3 — CID 134469856

IUPAC5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCC(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C22H21F5N4O3/c1-11(2)19-29-31(21(33)30(19)4)17-10-18(34-12(3)22(25,26)27)13(9-15(17)24)20(32)28-16-8-6-5-7-14(16)23/h5-12H,1-4H3,(H,28,32)/t12-/m0/s1
InChIKeyGDOQEPKOWPWYBD-LBPRGKRZSA-N
MW484.43 g/mol
LogP4.55
Rot. Bonds6

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

5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469856) has the molecular formula C22H21F5N4O3 and a molecular weight of 484.43 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134469856
Molecular FormulaC22H21F5N4O3
Molecular Weight484.43 g/mol
Exact Mass484.15
IUPAC Name5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCC(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C22H21F5N4O3/c1-11(2)19-29-31(21(33)30(19)4)17-10-18(34-12(3)22(25,26)27)13(9-15(17)24)20(32)28-16-8-6-5-7-14(16)23/h5-12H,1-4H3,(H,28,32)/t12-/m0/s1
InChIKeyGDOQEPKOWPWYBD-LBPRGKRZSA-N
XLogP4.55
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469856) is 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CC(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C.
What is the InChIKey of 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is GDOQEPKOWPWYBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F5N4O3/c1-11(2)19-29-31(21(33)30(19)4)17-10-18(34-12(3)22(25,26)27)13(9-15(17)24)20(32)28-16-8-6-5-7-14(16)23/h5-12H,1-4H3,(H,28,32)/t12-/m0/s1.
What are the key properties of 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 484.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-fluorophenyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).