N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide

C21H22ClFN2O3 — CID 16673736

IUPACN-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2F)CCN(Cc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C21H22ClFN2O3/c1-14(26)24-21(16-4-2-3-5-18(16)23)6-8-25(9-7-21)12-15-10-17(22)20-19(11-15)27-13-28-20/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,26)
InChIKeyBEPHGYOCDBCSPW-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.84
Rot. Bonds4

About N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide

N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide (PubChem CID 16673736) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide
PubChem CID16673736
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC NameN-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2F)CCN(Cc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C21H22ClFN2O3/c1-14(26)24-21(16-4-2-3-5-18(16)23)6-8-25(9-7-21)12-15-10-17(22)20-19(11-15)27-13-28-20/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,26)
InChIKeyBEPHGYOCDBCSPW-UHFFFAOYSA-N
XLogP3.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide (CID 16673736) is N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2F)CCN(Cc2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide?
The InChIKey is BEPHGYOCDBCSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-14(26)24-21(16-4-2-3-5-18(16)23)6-8-25(9-7-21)12-15-10-17(22)20-19(11-15)27-13-28-20/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,26).
What are the key properties of N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide?
N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide has a molecular weight of 404.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 16673736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).