3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide

C26H38N4O2 — CID 121345451

IUPAC3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)CC(CCO)c2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H38N4O2/c1-18-8-12-23(19(2)16-18)27-25(32)17-21(14-15-31)26-29-28-24(30(26)22-10-11-22)13-9-20-6-4-3-5-7-20/h8,12,16,20-22,31H,3-7,9-11,13-15,17H2,1-2H3,(H,27,32)
InChIKeyRMCBOZDBMXDSBG-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.24
Rot. Bonds10

About 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide

3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (PubChem CID 121345451) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide.

Molecular Properties

Compound Name3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
PubChem CID121345451
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)CC(CCO)c2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H38N4O2/c1-18-8-12-23(19(2)16-18)27-25(32)17-21(14-15-31)26-29-28-24(30(26)22-10-11-22)13-9-20-6-4-3-5-7-20/h8,12,16,20-22,31H,3-7,9-11,13-15,17H2,1-2H3,(H,27,32)
InChIKeyRMCBOZDBMXDSBG-UHFFFAOYSA-N
XLogP5.24
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
CID 144615400
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pentanamide
CID 144615338
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
CID 121345714
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)butanamide
CID 121345946
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
CID 121346008
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid
CID 121345771
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide
CID 121345726
N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
CID 157057404
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345517
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The IUPAC name of 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (CID 121345451) is 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide.
What is the SMILES notation for 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The canonical SMILES for 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is Cc1ccc(NC(=O)CC(CCO)c2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1.
What is the InChIKey of 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The InChIKey is RMCBOZDBMXDSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-18-8-12-23(19(2)16-18)27-25(32)17-21(14-15-31)26-29-28-24(30(26)22-10-11-22)13-9-20-6-4-3-5-7-20/h8,12,16,20-22,31H,3-7,9-11,13-15,17H2,1-2H3,(H,27,32).
What are the key properties of 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide has a molecular weight of 438.62 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is sourced from PubChem (CID 121345451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).