2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

C29H25ClN6O2 — CID 90681062

IUPAC2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1NCc1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN6O2/c30-23-13-11-21(12-14-23)17-32-28-27(10-5-15-31-28)29(37)33-18-24-20-36(35-34-24)19-22-6-4-9-26(16-22)38-25-7-2-1-3-8-25/h1-16,20H,17-19H2,(H,31,32)(H,33,37)
InChIKeyHCPRFPUYUYZSIA-UHFFFAOYSA-N
MW525.01 g/mol
LogP5.71
Rot. Bonds10

About 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90681062) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90681062
Molecular FormulaC29H25ClN6O2
Molecular Weight525.01 g/mol
Exact Mass524.17
IUPAC Name2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1NCc1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN6O2/c30-23-13-11-21(12-14-23)17-32-28-27(10-5-15-31-28)29(37)33-18-24-20-36(35-34-24)19-22-6-4-9-26(16-22)38-25-7-2-1-3-8-25/h1-16,20H,17-19H2,(H,31,32)(H,33,37)
InChIKeyHCPRFPUYUYZSIA-UHFFFAOYSA-N
XLogP5.71
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90681062) is 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is HCPRFPUYUYZSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c30-23-13-11-21(12-14-23)17-32-28-27(10-5-15-31-28)29(37)33-18-24-20-36(35-34-24)19-22-6-4-9-26(16-22)38-25-7-2-1-3-8-25/h1-16,20H,17-19H2,(H,31,32)(H,33,37).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 525.01 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90681062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).