N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide

C27H40N4O2 — CID 157057404

IUPACN-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
SMILESCC(=O)NCCC(CC(=O)Cc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C27H40N4O2/c1-18(2)7-6-8-26-29-30-27(31(26)24-11-12-24)23(13-14-28-21(5)32)17-25(33)16-22-10-9-19(3)15-20(22)4/h9-10,15,18,23-24H,6-8,11-14,16-17H2,1-5H3,(H,28,32)
InChIKeyAAXPATDGLRCQOI-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.02
Rot. Bonds13

About N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide

N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide (PubChem CID 157057404) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
PubChem CID157057404
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC NameN-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
SMILESCC(=O)NCCC(CC(=O)Cc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C27H40N4O2/c1-18(2)7-6-8-26-29-30-27(31(26)24-11-12-24)23(13-14-28-21(5)32)17-25(33)16-22-10-9-19(3)15-20(22)4/h9-10,15,18,23-24H,6-8,11-14,16-17H2,1-5H3,(H,28,32)
InChIKeyAAXPATDGLRCQOI-UHFFFAOYSA-N
XLogP5.02
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide?
The IUPAC name of N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide (CID 157057404) is N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide.
What is the SMILES notation for N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide?
The canonical SMILES for N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide is CC(=O)NCCC(CC(=O)Cc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1.
What is the InChIKey of N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide?
The InChIKey is AAXPATDGLRCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-18(2)7-6-8-26-29-30-27(31(26)24-11-12-24)23(13-14-28-21(5)32)17-25(33)16-22-10-9-19(3)15-20(22)4/h9-10,15,18,23-24H,6-8,11-14,16-17H2,1-5H3,(H,28,32).
What are the key properties of N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide?
N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide has a molecular weight of 452.64 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide is sourced from PubChem (CID 157057404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).