1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide

C29H31N5O2 — CID 122220147

IUPAC1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)nn2)cc1
InChIInChI=1S/C29H31N5O2/c1-21-3-5-22(6-4-21)19-34-20-28(31-32-34)29(35)30-25-11-7-23(8-12-25)24-9-13-26(14-10-24)36-27-15-17-33(2)18-16-27/h3-14,20,27H,15-19H2,1-2H3,(H,30,35)
InChIKeyQDVIKLBNMDGDPM-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.03
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide

1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide (PubChem CID 122220147) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide
PubChem CID122220147
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)nn2)cc1
InChIInChI=1S/C29H31N5O2/c1-21-3-5-22(6-4-21)19-34-20-28(31-32-34)29(35)30-25-11-7-23(8-12-25)24-9-13-26(14-10-24)36-27-15-17-33(2)18-16-27/h3-14,20,27H,15-19H2,1-2H3,(H,30,35)
InChIKeyQDVIKLBNMDGDPM-UHFFFAOYSA-N
XLogP5.03
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide (CID 122220147) is 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)nn2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide?
The InChIKey is QDVIKLBNMDGDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-21-3-5-22(6-4-21)19-34-20-28(31-32-34)29(35)30-25-11-7-23(8-12-25)24-9-13-26(14-10-24)36-27-15-17-33(2)18-16-27/h3-14,20,27H,15-19H2,1-2H3,(H,30,35).
What are the key properties of 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide?
1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 122220147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).