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

C20H22ClFN5O2+ — CID 7223887

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C20H21ClFN5O2/c1-29-19-5-2-13(21)10-17(19)23-20(28)12-26-8-6-15(7-9-26)27-18-4-3-14(22)11-16(18)24-25-27/h2-5,10-11,15H,6-9,12H2,1H3,(H,23,28)/p+1
InChIKeyFDWUFEOTUJQSFX-UHFFFAOYSA-O
MW418.88 g/mol
LogP2.09
Rot. Bonds5

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

N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (PubChem CID 7223887) has the molecular formula C20H22ClFN5O2+ and a molecular weight of 418.88 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
PubChem CID7223887
Molecular FormulaC20H22ClFN5O2+
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C20H21ClFN5O2/c1-29-19-5-2-13(21)10-17(19)23-20(28)12-26-8-6-15(7-9-26)27-18-4-3-14(22)11-16(18)24-25-27/h2-5,10-11,15H,6-9,12H2,1H3,(H,23,28)/p+1
InChIKeyFDWUFEOTUJQSFX-UHFFFAOYSA-O
XLogP2.09
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (CID 7223887) is N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The InChIKey is FDWUFEOTUJQSFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClFN5O2/c1-29-19-5-2-13(21)10-17(19)23-20(28)12-26-8-6-15(7-9-26)27-18-4-3-14(22)11-16(18)24-25-27/h2-5,10-11,15H,6-9,12H2,1H3,(H,23,28)/p+1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide has a molecular weight of 418.88 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7223887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).