3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide

C28H41N5O2 — CID 144615396

IUPAC3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide
SMILESCc1ccc(NC(=O)CC(CC(=O)N(C)C)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C28H41N5O2/c1-17(2)11-20-13-21(14-20)27-30-31-28(33(27)23-8-9-23)22(16-26(35)32(5)6)15-25(34)29-24-10-7-18(3)12-19(24)4/h7,10,12,17,20-23H,8-9,11,13-16H2,1-6H3,(H,29,34)
InChIKeyYRPPBHGEUHNZEE-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.36
Rot. Bonds10

About 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide

3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide (PubChem CID 144615396) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide
PubChem CID144615396
Molecular FormulaC28H41N5O2
Molecular Weight479.67 g/mol
Exact Mass479.33
IUPAC Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide
SMILESCc1ccc(NC(=O)CC(CC(=O)N(C)C)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C28H41N5O2/c1-17(2)11-20-13-21(14-20)27-30-31-28(33(27)23-8-9-23)22(16-26(35)32(5)6)15-25(34)29-24-10-7-18(3)12-19(24)4/h7,10,12,17,20-23H,8-9,11,13-16H2,1-6H3,(H,29,34)
InChIKeyYRPPBHGEUHNZEE-UHFFFAOYSA-N
XLogP5.36
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide
CID 121345502
(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide
CID 90130762
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345920
(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
CID 121346140
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121346222
3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346230
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N',N'-dimethylhexanediamide
CID 121345503
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345902

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide (CID 144615396) is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide is Cc1ccc(NC(=O)CC(CC(=O)N(C)C)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide?
The InChIKey is YRPPBHGEUHNZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-17(2)11-20-13-21(14-20)27-30-31-28(33(27)23-8-9-23)22(16-26(35)32(5)6)15-25(34)29-24-10-7-18(3)12-19(24)4/h7,10,12,17,20-23H,8-9,11,13-16H2,1-6H3,(H,29,34).
What are the key properties of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide?
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide has a molecular weight of 479.67 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide is sourced from PubChem (CID 144615396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).