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

C20H21ClFN5O — CID 3229081

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCc1ccc2c(c1)nnn2C1CCN(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)
InChIKeyYMLCBLOJDGDGCJ-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.81
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 3229081) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
PubChem CID3229081
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCc1ccc2c(c1)nnn2C1CCN(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)
InChIKeyYMLCBLOJDGDGCJ-UHFFFAOYSA-N
XLogP3.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide (CID 3229081) is N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide is Cc1ccc2c(c1)nnn2C1CCN(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-yl]acetamide?
The InChIKey is YMLCBLOJDGDGCJ-UHFFFAOYSA-N. 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).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 401.87 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-yl]acetamide is sourced from PubChem (CID 3229081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).