3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide

C22H29ClFN3O2 — CID 157197708

IUPAC3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide
SMILESCC1(C)CC(NC(=O)C(=O)Cc2ccc(Cl)c(F)c2)CC(C)(C)N1CCCC#N
InChIInChI=1S/C22H29ClFN3O2/c1-21(2)13-16(14-22(3,4)27(21)10-6-5-9-25)26-20(29)19(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16H,5-6,10,12-14H2,1-4H3,(H,26,29)
InChIKeyHGXIQDOTCZBXSP-UHFFFAOYSA-N
MW421.94 g/mol
LogP4.03
Rot. Bonds7

About 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide

3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide (PubChem CID 157197708) has the molecular formula C22H29ClFN3O2 and a molecular weight of 421.94 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide
PubChem CID157197708
Molecular FormulaC22H29ClFN3O2
Molecular Weight421.94 g/mol
Exact Mass421.19
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide
SMILESCC1(C)CC(NC(=O)C(=O)Cc2ccc(Cl)c(F)c2)CC(C)(C)N1CCCC#N
InChIInChI=1S/C22H29ClFN3O2/c1-21(2)13-16(14-22(3,4)27(21)10-6-5-9-25)26-20(29)19(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16H,5-6,10,12-14H2,1-4H3,(H,26,29)
InChIKeyHGXIQDOTCZBXSP-UHFFFAOYSA-N
XLogP4.03
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide (CID 157197708) is 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide is CC1(C)CC(NC(=O)C(=O)Cc2ccc(Cl)c(F)c2)CC(C)(C)N1CCCC#N.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide?
The InChIKey is HGXIQDOTCZBXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O2/c1-21(2)13-16(14-22(3,4)27(21)10-6-5-9-25)26-20(29)19(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16H,5-6,10,12-14H2,1-4H3,(H,26,29).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide?
3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide has a molecular weight of 421.94 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[1-(3-cyanopropyl)-2,2,6,6-tetramethylpiperidin-4-yl]-2-oxopropanamide is sourced from PubChem (CID 157197708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).