2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide

C21H27ClFIN2O2 — CID 170581187

IUPAC2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide
SMILESCC(=O)N1CCC(CC(=O)N[C@](I)(c2ccc(Cl)cc2F)C2CCCC2)CC1
InChIInChI=1S/C21H27ClFIN2O2/c1-14(27)26-10-8-15(9-11-26)12-20(28)25-21(24,16-4-2-3-5-16)18-7-6-17(22)13-19(18)23/h6-7,13,15-16H,2-5,8-12H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyKRYYAKGMHPJQRE-NRFANRHFSA-N
MW520.81 g/mol
LogP5.02
Rot. Bonds5

About 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide

2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide (PubChem CID 170581187) has the molecular formula C21H27ClFIN2O2 and a molecular weight of 520.81 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide
PubChem CID170581187
Molecular FormulaC21H27ClFIN2O2
Molecular Weight520.81 g/mol
Exact Mass520.08
IUPAC Name2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide
SMILESCC(=O)N1CCC(CC(=O)N[C@](I)(c2ccc(Cl)cc2F)C2CCCC2)CC1
InChIInChI=1S/C21H27ClFIN2O2/c1-14(27)26-10-8-15(9-11-26)12-20(28)25-21(24,16-4-2-3-5-16)18-7-6-17(22)13-19(18)23/h6-7,13,15-16H,2-5,8-12H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyKRYYAKGMHPJQRE-NRFANRHFSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.81
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(1-acetylpiperidin-4-yl)-N-[4-(3,4-difluorophenyl)phenyl]acetamide
CID 58442908
1-[4-(4-chloro-2-fluorobenzoyl)piperidin-1-yl]ethanone
CID 23048180
2-(1-acetylpiperidin-4-yl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 144525769
1-chloro-3-fluorobenzene;1-[4-(2-cyclohexylethylamino)piperidin-1-yl]ethanone
CID 153338437
2-(1-acetylpiperidin-4-yl)-N-[(S)-(3-chlorophenyl)-pyrrolidin-2-ylmethyl]acetamide
CID 170580165
N-tert-butyl-2-[(5-chloro-2-fluorophenyl)methylamino]acetamide
CID 115761650
[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid
CID 164645579
2-cyclopentyl-N-(2,5-dichlorophenyl)acetamide
CID 7733768
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide (CID 170581187) is 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide is CC(=O)N1CCC(CC(=O)N[C@](I)(c2ccc(Cl)cc2F)C2CCCC2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide?
The InChIKey is KRYYAKGMHPJQRE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27ClFIN2O2/c1-14(27)26-10-8-15(9-11-26)12-20(28)25-21(24,16-4-2-3-5-16)18-7-6-17(22)13-19(18)23/h6-7,13,15-16H,2-5,8-12H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide?
2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide has a molecular weight of 520.81 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-N-[(R)-(4-chloro-2-fluorophenyl)-cyclopentyl-iodomethyl]acetamide is sourced from PubChem (CID 170581187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).