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

C25H33FN6O3 — CID 146483796

IUPAC2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
SMILESCCc1nn(-c2cc(O[C@@H](C)C3CCCCC3)c(C(=O)Nc3nn(C)cc3C)cc2F)c(=O)n1C
InChIInChI=1S/C25H33FN6O3/c1-6-22-28-32(25(34)31(22)5)20-13-21(35-16(3)17-10-8-7-9-11-17)18(12-19(20)26)24(33)27-23-15(2)14-30(4)29-23/h12-14,16-17H,6-11H2,1-5H3,(H,27,29,33)/t16-/m0/s1
InChIKeyRDEXYUBRYCTEBN-INIZCTEOSA-N
MW484.58 g/mol
LogP3.91
Rot. Bonds7

About 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

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 (PubChem CID 146483796) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
PubChem CID146483796
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name2-[(1S)-1-cyclohexylethoxy]-N-(1,4-dimethylpyrazol-3-yl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
SMILESCCc1nn(-c2cc(O[C@@H](C)C3CCCCC3)c(C(=O)Nc3nn(C)cc3C)cc2F)c(=O)n1C
InChIInChI=1S/C25H33FN6O3/c1-6-22-28-32(25(34)31(22)5)20-13-21(35-16(3)17-10-8-7-9-11-17)18(12-19(20)26)24(33)27-23-15(2)14-30(4)29-23/h12-14,16-17H,6-11H2,1-5H3,(H,27,29,33)/t16-/m0/s1
InChIKeyRDEXYUBRYCTEBN-INIZCTEOSA-N
XLogP3.91
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-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
[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
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329
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
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-methoxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470052
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 146483845
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn(-c2cc(O[C@@H](C)C3CCCCC3)c(C(=O)Nc3nn(C)cc3C)cc2F)c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is RDEXYUBRYCTEBN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-6-22-28-32(25(34)31(22)5)20-13-21(35-16(3)17-10-8-7-9-11-17)18(12-19(20)26)24(33)27-23-15(2)14-30(4)29-23/h12-14,16-17H,6-11H2,1-5H3,(H,27,29,33)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146483796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).