N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide

C20H22ClFN5O+ — CID 7436506

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCc1ccc2c(c1)nnn2C1CC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H21ClFN5O/c1-13-2-5-19-18(10-13)24-25-27(19)15-6-8-26(9-7-15)12-20(28)23-14-3-4-17(22)16(21)11-14/h2-5,10-11,15H,6-9,12H2,1H3,(H,23,28)/p+1
InChIKeyYMLCBLOJDGDGCJ-UHFFFAOYSA-O
MW402.88 g/mol
LogP2.39
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (PubChem CID 7436506) has the molecular formula C20H22ClFN5O+ and a molecular weight of 402.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
PubChem CID7436506
Molecular FormulaC20H22ClFN5O+
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCc1ccc2c(c1)nnn2C1CC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H21ClFN5O/c1-13-2-5-19-18(10-13)24-25-27(19)15-6-8-26(9-7-15)12-20(28)23-14-3-4-17(22)16(21)11-14/h2-5,10-11,15H,6-9,12H2,1H3,(H,23,28)/p+1
InChIKeyYMLCBLOJDGDGCJ-UHFFFAOYSA-O
XLogP2.39
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (CID 7436506) is N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is Cc1ccc2c(c1)nnn2C1CC[NH+](CC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The InChIKey is YMLCBLOJDGDGCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClFN5O/c1-13-2-5-19-18(10-13)24-25-27(19)15-6-8-26(9-7-15)12-20(28)23-14-3-4-17(22)16(21)11-14/h2-5,10-11,15H,6-9,12H2,1H3,(H,23,28)/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide has a molecular weight of 402.88 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7436506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).