2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide

C32H34N6O3 — CID 155546514

IUPAC2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide
SMILESCCC(Oc1ccc(-c2nnc(CCc3ccc(OC)cc3)n2Cc2ccccc2)cc1)C(=O)Nc1cnn(C)c1
InChIInChI=1S/C32H34N6O3/c1-4-29(32(39)34-26-20-33-37(2)22-26)41-28-17-13-25(14-18-28)31-36-35-30(38(31)21-24-8-6-5-7-9-24)19-12-23-10-15-27(40-3)16-11-23/h5-11,13-18,20,22,29H,4,12,19,21H2,1-3H3,(H,34,39)
InChIKeyUCXYZCNSKYIILV-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.32
Rot. Bonds12

About 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide

2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide (PubChem CID 155546514) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide
PubChem CID155546514
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide
SMILESCCC(Oc1ccc(-c2nnc(CCc3ccc(OC)cc3)n2Cc2ccccc2)cc1)C(=O)Nc1cnn(C)c1
InChIInChI=1S/C32H34N6O3/c1-4-29(32(39)34-26-20-33-37(2)22-26)41-28-17-13-25(14-18-28)31-36-35-30(38(31)21-24-8-6-5-7-9-24)19-12-23-10-15-27(40-3)16-11-23/h5-11,13-18,20,22,29H,4,12,19,21H2,1-3H3,(H,34,39)
InChIKeyUCXYZCNSKYIILV-UHFFFAOYSA-N
XLogP5.32
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide?
The IUPAC name of 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide (CID 155546514) is 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide.
What is the SMILES notation for 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide?
The canonical SMILES for 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide is CCC(Oc1ccc(-c2nnc(CCc3ccc(OC)cc3)n2Cc2ccccc2)cc1)C(=O)Nc1cnn(C)c1.
What is the InChIKey of 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide?
The InChIKey is UCXYZCNSKYIILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-4-29(32(39)34-26-20-33-37(2)22-26)41-28-17-13-25(14-18-28)31-36-35-30(38(31)21-24-8-6-5-7-9-24)19-12-23-10-15-27(40-3)16-11-23/h5-11,13-18,20,22,29H,4,12,19,21H2,1-3H3,(H,34,39).
What are the key properties of 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide?
2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide has a molecular weight of 550.66 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-benzyl-5-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenoxy]-N-(1-methylpyrazol-4-yl)butanamide is sourced from PubChem (CID 155546514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).