2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide

C22H23ClF2N2O3 — CID 124957242

IUPAC2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
SMILESCc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)c3c(F)cccc3F)C2)ccc1Cl
InChIInChI=1S/C22H23ClF2N2O3/c1-14-10-15(6-7-16(14)23)30-13-22(11-19(26)28)8-3-9-27(12-22)21(29)20-17(24)4-2-5-18(20)25/h2,4-7,10H,3,8-9,11-13H2,1H3,(H2,26,28)/t22-/m1/s1
InChIKeyFXLGBGYQKNAWKC-JOCHJYFZSA-N
MW436.89 g/mol
LogP4.10
Rot. Bonds6

About 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide (PubChem CID 124957242) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
PubChem CID124957242
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
SMILESCc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)c3c(F)cccc3F)C2)ccc1Cl
InChIInChI=1S/C22H23ClF2N2O3/c1-14-10-15(6-7-16(14)23)30-13-22(11-19(26)28)8-3-9-27(12-22)21(29)20-17(24)4-2-5-18(20)25/h2,4-7,10H,3,8-9,11-13H2,1H3,(H2,26,28)/t22-/m1/s1
InChIKeyFXLGBGYQKNAWKC-JOCHJYFZSA-N
XLogP4.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide
CID 124992539
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]acetamide
CID 110165150
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]acetamide
CID 110080193
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]acetamide
CID 110080213
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 110080789
2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 124944696
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080510
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 125010812

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide (CID 124957242) is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide is Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)c3c(F)cccc3F)C2)ccc1Cl.
What is the InChIKey of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide?
The InChIKey is FXLGBGYQKNAWKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c1-14-10-15(6-7-16(14)23)30-13-22(11-19(26)28)8-3-9-27(12-22)21(29)20-17(24)4-2-5-18(20)25/h2,4-7,10H,3,8-9,11-13H2,1H3,(H2,26,28)/t22-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide?
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide has a molecular weight of 436.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 124957242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).