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

C25H38N4O2 — CID 121345936

IUPAC(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)C[C@@H](CCO)c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C25H38N4O2/c1-17-8-11-21(18(2)15-17)26-23(31)16-19(12-14-30)24-28-27-22(29(24)20-9-10-20)7-6-13-25(3,4)5/h8,11,15,19-20,30H,6-7,9-10,12-14,16H2,1-5H3,(H,26,31)/t19-/m1/s1
InChIKeyDJSGOUBKRHSHAR-LJQANCHMSA-N
MW426.61 g/mol
LogP5.09
Rot. Bonds10

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

(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (PubChem CID 121345936) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide.

Molecular Properties

Compound Name(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
PubChem CID121345936
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)C[C@@H](CCO)c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C25H38N4O2/c1-17-8-11-21(18(2)15-17)26-23(31)16-19(12-14-30)24-28-27-22(29(24)20-9-10-20)7-6-13-25(3,4)5/h8,11,15,19-20,30H,6-7,9-10,12-14,16H2,1-5H3,(H,26,31)/t19-/m1/s1
InChIKeyDJSGOUBKRHSHAR-LJQANCHMSA-N
XLogP5.09
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
CID 144615400
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345451
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one
CID 158253689
(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
CID 160590161
(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 121345932
(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 121345716
tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 121345789
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pentanamide
CID 144615338
N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
CID 157057404
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
CID 121345714
1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 161129310

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The IUPAC name of (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (CID 121345936) is (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide.
What is the SMILES notation for (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The canonical SMILES for (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is Cc1ccc(NC(=O)C[C@@H](CCO)c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The InChIKey is DJSGOUBKRHSHAR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-17-8-11-21(18(2)15-17)26-23(31)16-19(12-14-30)24-28-27-22(29(24)20-9-10-20)7-6-13-25(3,4)5/h8,11,15,19-20,30H,6-7,9-10,12-14,16H2,1-5H3,(H,26,31)/t19-/m1/s1.
What are the key properties of (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide has a molecular weight of 426.61 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is sourced from PubChem (CID 121345936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).