2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride

C18H21ClFN5O2 — CID 6602598

IUPAC2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCc1ccco1
InChIInChI=1S/C18H20FN5O2.ClH/c19-13-3-4-17-16(10-13)21-22-24(17)14-5-7-23(8-6-14)12-18(25)20-11-15-2-1-9-26-15;/h1-4,9-10,14H,5-8,11-12H2,(H,20,25);1H
InChIKeyKHFYHRBYPFLBTD-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.54
Rot. Bonds5

About 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride

2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride (PubChem CID 6602598) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
PubChem CID6602598
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC Name2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCc1ccco1
InChIInChI=1S/C18H20FN5O2.ClH/c19-13-3-4-17-16(10-13)21-22-24(17)14-5-7-23(8-6-14)12-18(25)20-11-15-2-1-9-26-15;/h1-4,9-10,14H,5-8,11-12H2,(H,20,25);1H
InChIKeyKHFYHRBYPFLBTD-UHFFFAOYSA-N
XLogP2.54
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.54
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-(furan-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride (CID 6602598) is 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride is Cl.O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCc1ccco1.
What is the InChIKey of 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is KHFYHRBYPFLBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2.ClH/c19-13-3-4-17-16(10-13)21-22-24(17)14-5-7-23(8-6-14)12-18(25)20-11-15-2-1-9-26-15;/h1-4,9-10,14H,5-8,11-12H2,(H,20,25);1H.
What are the key properties of 2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride?
2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 393.85 g/mol, XLogP of 2.54, 5 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-(furan-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 6602598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).