2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide

C28H35FN4O4 — CID 134470183

IUPAC2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)c1cc(F)c(-n2nc(C(C)O)n(C)c2=O)cc1OC(C)C1CCCCC1
InChIInChI=1S/C28H35FN4O4/c1-16-10-9-11-17(2)25(16)30-27(35)21-14-22(29)23(33-28(36)32(5)26(31-33)18(3)34)15-24(21)37-19(4)20-12-7-6-8-13-20/h9-11,14-15,18-20,34H,6-8,12-13H2,1-5H3,(H,30,35)
InChIKeyXQUNEFDBYQCKHM-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.98
Rot. Bonds7

About 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide

2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide (PubChem CID 134470183) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

Compound Name2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
PubChem CID134470183
Molecular FormulaC28H35FN4O4
Molecular Weight510.61 g/mol
Exact Mass510.26
IUPAC Name2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)c1cc(F)c(-n2nc(C(C)O)n(C)c2=O)cc1OC(C)C1CCCCC1
InChIInChI=1S/C28H35FN4O4/c1-16-10-9-11-17(2)25(16)30-27(35)21-14-22(29)23(33-28(36)32(5)26(31-33)18(3)34)15-24(21)37-19(4)20-12-7-6-8-13-20/h9-11,14-15,18-20,34H,6-8,12-13H2,1-5H3,(H,30,35)
InChIKeyXQUNEFDBYQCKHM-UHFFFAOYSA-N
XLogP4.98
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]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

N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 134469922
4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide
CID 146483806
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-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381377
2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 146483796
5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469882
2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
CID 142335872
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
CID 155338593
[2-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzoyl]amino]-3-methylphenyl]carbamic acid
CID 146483862
N-(2-amino-6-methylphenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzamide
CID 134470035
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
CID 134474423
N-[2-(aminomethyl)-6-methylphenyl]-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pentan-2-yloxybenzamide
CID 134469939

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
The IUPAC name of 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide (CID 134470183) is 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide.
What is the SMILES notation for 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
The canonical SMILES for 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide is Cc1cccc(C)c1NC(=O)c1cc(F)c(-n2nc(C(C)O)n(C)c2=O)cc1OC(C)C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
The InChIKey is XQUNEFDBYQCKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-16-10-9-11-17(2)25(16)30-27(35)21-14-22(29)23(33-28(36)32(5)26(31-33)18(3)34)15-24(21)37-19(4)20-12-7-6-8-13-20/h9-11,14-15,18-20,34H,6-8,12-13H2,1-5H3,(H,30,35).
What are the key properties of 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?
2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide has a molecular weight of 510.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 134470183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).