N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C25H28FN3O6 — CID 46019927

IUPACN-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C25H28FN3O6/c1-33-12-9-27-24(31)22(28-23(30)17-5-6-20-21(14-17)35-15-34-20)16-7-10-29(11-8-16)25(32)18-3-2-4-19(26)13-18/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyZWTJLJBWMJRGEP-UHFFFAOYSA-N
MW485.51 g/mol
LogP1.97
Rot. Bonds8

About N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46019927) has the molecular formula C25H28FN3O6 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46019927
Molecular FormulaC25H28FN3O6
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC NameN-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C25H28FN3O6/c1-33-12-9-27-24(31)22(28-23(30)17-5-6-20-21(14-17)35-15-34-20)16-7-10-29(11-8-16)25(32)18-3-2-4-19(26)13-18/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyZWTJLJBWMJRGEP-UHFFFAOYSA-N
XLogP1.97
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 93198154
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019486
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46019879
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019925
N-[(1R)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 93199300
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-4-methoxybenzamide
CID 46019563
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[(1S)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198983
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methylbenzamide
CID 46020083
N-[2-(cyclopropylamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42840372

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 46019927) is N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZWTJLJBWMJRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6/c1-33-12-9-27-24(31)22(28-23(30)17-5-6-20-21(14-17)35-15-34-20)16-7-10-29(11-8-16)25(32)18-3-2-4-19(26)13-18/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46019927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).