2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C21H24FN5O2 — CID 1469834

IUPAC2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C21H24FN5O2/c1-29-18-5-2-15(3-6-18)13-23-21(28)14-26-10-8-17(9-11-26)27-20-7-4-16(22)12-19(20)24-25-27/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,28)
InChIKeyVTNPBSLUOCTZNR-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.53
Rot. Bonds6

About 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 1469834) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID1469834
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C21H24FN5O2/c1-29-18-5-2-15(3-6-18)13-23-21(28)14-26-10-8-17(9-11-26)27-20-7-4-16(22)12-19(20)24-25-27/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,28)
InChIKeyVTNPBSLUOCTZNR-UHFFFAOYSA-N
XLogP2.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 1469834) is 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1.
What is the InChIKey of 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is VTNPBSLUOCTZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-29-18-5-2-15(3-6-18)13-23-21(28)14-26-10-8-17(9-11-26)27-20-7-4-16(22)12-19(20)24-25-27/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,28).
What are the key properties of 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 397.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1469834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).