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

C24H32F2N4O — CID 121345920

IUPAC3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1
InChIInChI=1S/C24H32F2N4O/c1-16-8-10-19(17(2)14-16)27-23(31)13-12-22-29-28-21(30(22)20-15-24(20,25)26)11-9-18-6-4-3-5-7-18/h8,10,14,18,20H,3-7,9,11-13,15H2,1-2H3,(H,27,31)
InChIKeyLQYFWDFUXRXPEV-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.56
Rot. Bonds8

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

3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide (PubChem CID 121345920) has the molecular formula C24H32F2N4O and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
PubChem CID121345920
Molecular FormulaC24H32F2N4O
Molecular Weight430.54 g/mol
Exact Mass430.25
IUPAC Name3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1
InChIInChI=1S/C24H32F2N4O/c1-16-8-10-19(17(2)14-16)27-23(31)13-12-22-29-28-21(30(22)20-15-24(20,25)26)11-9-18-6-4-3-5-7-18/h8,10,14,18,20H,3-7,9,11-13,15H2,1-2H3,(H,27,31)
InChIKeyLQYFWDFUXRXPEV-UHFFFAOYSA-N
XLogP5.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-Cyclohexylethyl)-4-Ethyl-1,2,4-Triazol-3-Yl]-N-Naphthalen-1-Yl-Propanamide
CID 118704903
(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
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
CID 90666578
CID 90666578
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
(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
N-(2,4-Dimethylphenyl)-5-methyl-7-[4-(propan-2-YL)phenyl]-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416453
3-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 90130850

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide (CID 121345920) is 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1.
What is the InChIKey of 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is LQYFWDFUXRXPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O/c1-16-8-10-19(17(2)14-16)27-23(31)13-12-22-29-28-21(30(22)20-15-24(20,25)26)11-9-18-6-4-3-5-7-18/h8,10,14,18,20H,3-7,9,11-13,15H2,1-2H3,(H,27,31).
What are the key properties of 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 430.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 121345920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).