N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide

C33H45N5O4 — CID 137103971

About N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide

N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide (PubChem CID 137103971) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
• PubChem CID: 137103971
• Molecular Formula: C33H45N5O4
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.35
• IUPAC Name: N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
• SMILES: CCCCN(C)C(=O)c1cc(-c2nnc(C(=O)C(C)C(C)CC)n2-c2ccc(CC3CCNCC3)cc2)c(O)cc1O
• InChI: InChI=1S/C33H45N5O4/c1-6-8-17-37(5)33(42)27-19-26(28(39)20-29(27)40)31-35-36-32(30(41)22(4)21(3)7-2)38(31)25-11-9-23(10-12-25)18-24-13-15-34-16-14-24/h9-12,19-22,24,34,39-40H,6-8,13-18H2,1-5H3
• InChIKey: WEHLDBJCICCGTF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?

The IUPAC name of N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide (CID 137103971) is N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide.

What is the SMILES notation for N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?

The canonical SMILES for N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide is CCCCN(C)C(=O)c1cc(-c2nnc(C(=O)C(C)C(C)CC)n2-c2ccc(CC3CCNCC3)cc2)c(O)cc1O.

What is the InChIKey of N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?

The InChIKey is WEHLDBJCICCGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-6-8-17-37(5)33(42)27-19-26(28(39)20-29(27)40)31-35-36-32(30(41)22(4)21(3)7-2)38(31)25-11-9-23(10-12-25)18-24-13-15-34-16-14-24/h9-12,19-22,24,34,39-40H,6-8,13-18H2,1-5H3.

What are the key properties of N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?

N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 575.75 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-[5-(2,3-dimethylpentanoyl)-4-[4-(piperidin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 137103971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).