2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide

C32H50ClN5O2 — CID 15131557

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C32H50ClN5O2/c1-10-13-14-15-16-26(30(39)34-20-21(4)28-35-29-27(33)22(5)36-38(29)37-28)40-25-18-17-23(31(6,7)11-2)19-24(25)32(8,9)12-3/h17-19,21,26,36H,10-16,20H2,1-9H3,(H,34,39)
InChIKeyIJKWRCYFGFBNQY-UHFFFAOYSA-N
MW572.24 g/mol
LogP8.03
Rot. Bonds15

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide (PubChem CID 15131557) has the molecular formula C32H50ClN5O2 and a molecular weight of 572.24 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide
PubChem CID15131557
Molecular FormulaC32H50ClN5O2
Molecular Weight572.24 g/mol
Exact Mass571.37
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C32H50ClN5O2/c1-10-13-14-15-16-26(30(39)34-20-21(4)28-35-29-27(33)22(5)36-38(29)37-28)40-25-18-17-23(31(6,7)11-2)19-24(25)32(8,9)12-3/h17-19,21,26,36H,10-16,20H2,1-9H3,(H,34,39)
InChIKeyIJKWRCYFGFBNQY-UHFFFAOYSA-N
XLogP8.03
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.24
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide (CID 15131557) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide is CCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide?
The InChIKey is IJKWRCYFGFBNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50ClN5O2/c1-10-13-14-15-16-26(30(39)34-20-21(4)28-35-29-27(33)22(5)36-38(29)37-28)40-25-18-17-23(31(6,7)11-2)19-24(25)32(8,9)12-3/h17-19,21,26,36H,10-16,20H2,1-9H3,(H,34,39).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide has a molecular weight of 572.24 g/mol, XLogP of 8.03, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide is sourced from PubChem (CID 15131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).