4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide

C26H33FN4O3 — CID 134469823

IUPAC4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C26H33FN4O3/c1-7-11-17(5)34-23-15-22(31-26(33)30(6)24(8-2)29-31)20(27)14-19(23)25(32)28-21-13-10-9-12-18(21)16(3)4/h9-10,12-17H,7-8,11H2,1-6H3,(H,28,32)/t17-/m0/s1
InChIKeyIMOYYCHSEUNJDY-KRWDZBQOSA-N
MW468.57 g/mol
LogP5.22
Rot. Bonds9

About 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide (PubChem CID 134469823) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide
PubChem CID134469823
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C26H33FN4O3/c1-7-11-17(5)34-23-15-22(31-26(33)30(6)24(8-2)29-31)20(27)14-19(23)25(32)28-21-13-10-9-12-18(21)16(3)4/h9-10,12-17H,7-8,11H2,1-6H3,(H,28,32)/t17-/m0/s1
InChIKeyIMOYYCHSEUNJDY-KRWDZBQOSA-N
XLogP5.22
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10815215, Example 17
CID 134470039
US10968216, Example 70
CID 134473898
US10968216, Example 6
CID 134474275
US10968216, Example 224
CID 134474394
US10815215, Example 21
CID 134469745
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778
US10815215, Example 1
CID 134469780
US10815215, Example 8
CID 134469791
US10815215, Example 68
CID 134469805
US10815215, Example 43
CID 134469809
US10815215, Example 12
CID 134469814

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide (CID 134469823) is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide is CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccccc1C(C)C.
What is the InChIKey of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide?
The InChIKey is IMOYYCHSEUNJDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-7-11-17(5)34-23-15-22(31-26(33)30(6)24(8-2)29-31)20(27)14-19(23)25(32)28-21-13-10-9-12-18(21)16(3)4/h9-10,12-17H,7-8,11H2,1-6H3,(H,28,32)/t17-/m0/s1.
What are the key properties of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide?
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide has a molecular weight of 468.57 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxy-N-(2-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 134469823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).