N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide

C23H28FN5O3 — CID 3219963

IUPACN-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C23H28FN5O3/c1-3-31-18-6-8-22(32-4-2)20(14-18)25-23(30)15-28-11-9-17(10-12-28)29-21-7-5-16(24)13-19(21)26-27-29/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H,25,30)
InChIKeyLRUQYFUCYQWQTG-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.64
Rot. Bonds8

About N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide

N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 3219963) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
PubChem CID3219963
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC NameN-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C23H28FN5O3/c1-3-31-18-6-8-22(32-4-2)20(14-18)25-23(30)15-28-11-9-17(10-12-28)29-21-7-5-16(24)13-19(21)26-27-29/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H,25,30)
InChIKeyLRUQYFUCYQWQTG-UHFFFAOYSA-N
XLogP3.64
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide (CID 3219963) is N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide is CCOc1ccc(OCC)c(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The InChIKey is LRUQYFUCYQWQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-3-31-18-6-8-22(32-4-2)20(14-18)25-23(30)15-28-11-9-17(10-12-28)29-21-7-5-16(24)13-19(21)26-27-29/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H,25,30).
What are the key properties of N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 441.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 3219963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).