N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide

C49H61N5O3 — CID 20646226

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C
InChIInChI=1S/C49H61N5O3/c1-8-9-10-11-12-13-14-18-21-42(57-41-28-24-38(25-29-41)31-37-22-26-40(27-23-37)56-33-39-19-16-15-17-20-39)48(55)50-46-35(3)30-34(2)45(36(46)4)47-52-51-44-32-43(49(5,6)7)53-54(44)47/h15-17,19-20,22-30,32,42,53H,8-14,18,21,31,33H2,1-7H3,(H,50,55)
InChIKeyFMGNIJOYJQPCJO-UHFFFAOYSA-N
MW768.06 g/mol
LogP12.03
Rot. Bonds19

About N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide

N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide (PubChem CID 20646226) has the molecular formula C49H61N5O3 and a molecular weight of 768.06 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide
PubChem CID20646226
Molecular FormulaC49H61N5O3
Molecular Weight768.06 g/mol
Exact Mass767.48
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C
InChIInChI=1S/C49H61N5O3/c1-8-9-10-11-12-13-14-18-21-42(57-41-28-24-38(25-29-41)31-37-22-26-40(27-23-37)56-33-39-19-16-15-17-20-39)48(55)50-46-35(3)30-34(2)45(36(46)4)47-52-51-44-32-43(49(5,6)7)53-54(44)47/h15-17,19-20,22-30,32,42,53H,8-14,18,21,31,33H2,1-7H3,(H,50,55)
InChIKeyFMGNIJOYJQPCJO-UHFFFAOYSA-N
XLogP12.03
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.06
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide (CID 20646226) is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide is CCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide?
The InChIKey is FMGNIJOYJQPCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N5O3/c1-8-9-10-11-12-13-14-18-21-42(57-41-28-24-38(25-29-41)31-37-22-26-40(27-23-37)56-33-39-19-16-15-17-20-39)48(55)50-46-35(3)30-34(2)45(36(46)4)47-52-51-44-32-43(49(5,6)7)53-54(44)47/h15-17,19-20,22-30,32,42,53H,8-14,18,21,31,33H2,1-7H3,(H,50,55).
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide?
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide has a molecular weight of 768.06 g/mol, XLogP of 12.03, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide is sourced from PubChem (CID 20646226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).