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

C22H24BrClN2O3 — CID 124992539

IUPAC2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide
SMILESCc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)c3ccccc3Br)C2)ccc1Cl
InChIInChI=1S/C22H24BrClN2O3/c1-15-11-16(7-8-19(15)24)29-14-22(12-20(25)27)9-4-10-26(13-22)21(28)17-5-2-3-6-18(17)23/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H2,25,27)/t22-/m0/s1
InChIKeyPRJGOMLHBMBHIP-QFIPXVFZSA-N
MW479.80 g/mol
LogP4.59
Rot. Bonds6

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

2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide (PubChem CID 124992539) has the molecular formula C22H24BrClN2O3 and a molecular weight of 479.80 g/mol. Its IUPAC name is 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide
PubChem CID124992539
Molecular FormulaC22H24BrClN2O3
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide
SMILESCc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)c3ccccc3Br)C2)ccc1Cl
InChIInChI=1S/C22H24BrClN2O3/c1-15-11-16(7-8-19(15)24)29-14-22(12-20(25)27)9-4-10-26(13-22)21(28)17-5-2-3-6-18(17)23/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H2,25,27)/t22-/m0/s1
InChIKeyPRJGOMLHBMBHIP-QFIPXVFZSA-N
XLogP4.59
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
CID 124957242
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-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]acetamide
CID 110165150
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963761
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]acetamide
CID 110080213
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-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide
CID 125000182
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 125011059
2-[(3R)-1-(2-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124960724

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide (CID 124992539) is 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide is Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)c3ccccc3Br)C2)ccc1Cl.
What is the InChIKey of 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide?
The InChIKey is PRJGOMLHBMBHIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24BrClN2O3/c1-15-11-16(7-8-19(15)24)29-14-22(12-20(25)27)9-4-10-26(13-22)21(28)17-5-2-3-6-18(17)23/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H2,25,27)/t22-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide?
2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide has a molecular weight of 479.80 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 124992539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).