4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide

C27H26F2N4O3 — CID 134469805

IUPAC4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide
SMILESCCc1nn(-c2cc(O[C@@H](C)c3ccccc3)c(C(=O)Nc3c(C)cccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C27H26F2N4O3/c1-5-24-31-33(27(35)32(24)4)22-15-23(36-17(3)18-11-7-6-8-12-18)19(14-21(22)29)26(34)30-25-16(2)10-9-13-20(25)28/h6-15,17H,5H2,1-4H3,(H,30,34)/t17-/m0/s1
InChIKeyDOIPXHHYIHTIHW-KRWDZBQOSA-N
MW492.53 g/mol
LogP5.11
Rot. Bonds7

About 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide (PubChem CID 134469805) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

Compound Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide
PubChem CID134469805
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide
SMILESCCc1nn(-c2cc(O[C@@H](C)c3ccccc3)c(C(=O)Nc3c(C)cccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C27H26F2N4O3/c1-5-24-31-33(27(35)32(24)4)22-15-23(36-17(3)18-11-7-6-8-12-18)19(14-21(22)29)26(34)30-25-16(2)10-9-13-20(25)28/h6-15,17H,5H2,1-4H3,(H,30,34)/t17-/m0/s1
InChIKeyDOIPXHHYIHTIHW-KRWDZBQOSA-N
XLogP5.11
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Orludodstat
CID 134470179
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 182
CID 134469746
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778
US10815215, Example 1
CID 134469780
US10815215, Example 8
CID 134469791
US10815215, Example 43
CID 134469809

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide?
The IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide (CID 134469805) is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide.
What is the SMILES notation for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide?
The canonical SMILES for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide is CCc1nn(-c2cc(O[C@@H](C)c3ccccc3)c(C(=O)Nc3c(C)cccc3F)cc2F)c(=O)n1C.
What is the InChIKey of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide?
The InChIKey is DOIPXHHYIHTIHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-5-24-31-33(27(35)32(24)4)22-15-23(36-17(3)18-11-7-6-8-12-18)19(14-21(22)29)26(34)30-25-16(2)10-9-13-20(25)28/h6-15,17H,5H2,1-4H3,(H,30,34)/t17-/m0/s1.
What are the key properties of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide?
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 492.53 g/mol, XLogP of 5.11, 7 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-N-(2-fluoro-6-methylphenyl)-2-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 134469805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).