2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide

C23H22ClFN2O4 — CID 124943289

IUPAC2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cc3cc(Cl)ccc3o2)C1
InChIInChI=1S/C23H22ClFN2O4/c24-16-2-7-19-15(10-16)11-20(31-19)22(29)27-9-1-8-23(13-27,12-21(26)28)14-30-18-5-3-17(25)4-6-18/h2-7,10-11H,1,8-9,12-14H2,(H2,26,28)/t23-/m1/s1
InChIKeyBBMXXGSIISORPV-HSZRJFAPSA-N
MW444.89 g/mol
LogP4.40
Rot. Bonds6

About 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide

2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide (PubChem CID 124943289) has the molecular formula C23H22ClFN2O4 and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
PubChem CID124943289
Molecular FormulaC23H22ClFN2O4
Molecular Weight444.89 g/mol
Exact Mass444.13
IUPAC Name2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cc3cc(Cl)ccc3o2)C1
InChIInChI=1S/C23H22ClFN2O4/c24-16-2-7-19-15(10-16)11-20(31-19)22(29)27-9-1-8-23(13-27,12-21(26)28)14-30-18-5-3-17(25)4-6-18/h2-7,10-11H,1,8-9,12-14H2,(H2,26,28)/t23-/m1/s1
InChIKeyBBMXXGSIISORPV-HSZRJFAPSA-N
XLogP4.40
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide with MolForge

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Related Compounds

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-[1-(4-ethylbenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080380
2-[3-[(4-fluorophenoxy)methyl]-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 110080337
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124960218
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide
CID 125000182
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]acetamide
CID 110165150
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
2-[3-[(3-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-3-yl]acetamide
CID 110164885
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
CID 124957242
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[2-(methanesulfonamido)acetyl]piperidin-3-yl]acetamide
CID 124955846

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide (CID 124943289) is 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide is NC(=O)C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cc3cc(Cl)ccc3o2)C1.
What is the InChIKey of 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The InChIKey is BBMXXGSIISORPV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22ClFN2O4/c24-16-2-7-19-15(10-16)11-20(31-19)22(29)27-9-1-8-23(13-27,12-21(26)28)14-30-18-5-3-17(25)4-6-18/h2-7,10-11H,1,8-9,12-14H2,(H2,26,28)/t23-/m1/s1.
What are the key properties of 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide has a molecular weight of 444.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(5-chloro-1-benzofuran-2-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 124943289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).