2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide

C22H24ClFN2O3 — CID 110080789

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-15-11-18(5-6-19(15)23)29-14-22(13-20(25)27)7-9-26(10-8-22)21(28)16-3-2-4-17(24)12-16/h2-6,11-12H,7-10,13-14H2,1H3,(H2,25,27)
InChIKeyGXCMXVCSLKOEBW-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.96
Rot. Bonds6

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide (PubChem CID 110080789) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
PubChem CID110080789
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-15-11-18(5-6-19(15)23)29-14-22(13-20(25)27)7-9-26(10-8-22)21(28)16-3-2-4-17(24)12-16/h2-6,11-12H,7-10,13-14H2,1H3,(H2,25,27)
InChIKeyGXCMXVCSLKOEBW-UHFFFAOYSA-N
XLogP3.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
CID 110080477
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
CID 124957242
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 110080780
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080808
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080806
2-[4-[(3-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-4-yl]acetamide
CID 110079867
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
CID 110080804
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080810
2-[4-[(4-chlorophenoxy)methyl]-1-(4-ethylbenzoyl)piperidin-4-yl]acetamide
CID 110080046
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide (CID 110080789) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide is Cc1cc(OCC2(CC(N)=O)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide?
The InChIKey is GXCMXVCSLKOEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-15-11-18(5-6-19(15)23)29-14-22(13-20(25)27)7-9-26(10-8-22)21(28)16-3-2-4-17(24)12-16/h2-6,11-12H,7-10,13-14H2,1H3,(H2,25,27).
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide has a molecular weight of 418.90 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 110080789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).