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

C21H21ClF2N2O3 — CID 124944696

IUPAC2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H21ClF2N2O3/c22-17-10-14(2-7-18(17)24)20(28)26-9-1-8-21(12-26,11-19(25)27)13-29-16-5-3-15(23)4-6-16/h2-7,10H,1,8-9,11-13H2,(H2,25,27)/t21-/m1/s1
InChIKeyBLRIGTXYMUVKFP-OAQYLSRUSA-N
MW422.86 g/mol
LogP3.80
Rot. Bonds6

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

2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide (PubChem CID 124944696) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
PubChem CID124944696
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Name2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H21ClF2N2O3/c22-17-10-14(2-7-18(17)24)20(28)26-9-1-8-21(12-26,11-19(25)27)13-29-16-5-3-15(23)4-6-16/h2-7,10H,1,8-9,11-13H2,(H2,25,27)/t21-/m1/s1
InChIKeyBLRIGTXYMUVKFP-OAQYLSRUSA-N
XLogP3.80
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080510
2-[1-(4-ethylbenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080380
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124960218
2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 124943289
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872
2-[3-[(4-fluorophenoxy)methyl]-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 110080337
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
CID 124957242
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide
CID 125000182
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963156
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 125011059
2-[(3S)-1-[2-(3-fluorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 125017342

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide (CID 124944696) is 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide is NC(=O)C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The InChIKey is BLRIGTXYMUVKFP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3/c22-17-10-14(2-7-18(17)24)20(28)26-9-1-8-21(12-26,11-19(25)27)13-29-16-5-3-15(23)4-6-16/h2-7,10H,1,8-9,11-13H2,(H2,25,27)/t21-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide has a molecular weight of 422.86 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 124944696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).