4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide

C28H28FN3O4 — CID 19690012

IUPAC4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
SMILESNc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H28FN3O4/c29-22-5-1-19(2-6-22)27(33)20-11-13-31(14-12-20)15-16-32(28(34)21-3-7-23(30)8-4-21)24-9-10-25-26(17-24)36-18-35-25/h1-10,17,20H,11-16,18,30H2
InChIKeyZUFHMOHDMOHMOH-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.38
Rot. Bonds7

About 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide

4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide (PubChem CID 19690012) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
PubChem CID19690012
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
SMILESNc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H28FN3O4/c29-22-5-1-19(2-6-22)27(33)20-11-13-31(14-12-20)15-16-32(28(34)21-3-7-23(30)8-4-21)24-9-10-25-26(17-24)36-18-35-25/h1-10,17,20H,11-16,18,30H2
InChIKeyZUFHMOHDMOHMOH-UHFFFAOYSA-N
XLogP4.38
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide (CID 19690012) is 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide is Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?
The InChIKey is ZUFHMOHDMOHMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c29-22-5-1-19(2-6-22)27(33)20-11-13-31(14-12-20)15-16-32(28(34)21-3-7-23(30)8-4-21)24-9-10-25-26(17-24)36-18-35-25/h1-10,17,20H,11-16,18,30H2.
What are the key properties of 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?
4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide has a molecular weight of 489.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 19690012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).