N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide

C25H28FN3O4 — CID 46019832

IUPACN-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide
SMILESC=CCNC(=O)C(NC(=O)c1cccc(OC)c1)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C25H28FN3O4/c1-3-13-27-24(31)22(28-23(30)18-7-6-8-19(16-18)33-2)17-11-14-29(15-12-17)25(32)20-9-4-5-10-21(20)26/h3-10,16-17,22H,1,11-15H2,2H3,(H,27,31)(H,28,30)
InChIKeyOQSDRBVMPFKUAX-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.79
Rot. Bonds8

About N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide

N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide (PubChem CID 46019832) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide
PubChem CID46019832
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC NameN-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide
SMILESC=CCNC(=O)C(NC(=O)c1cccc(OC)c1)C1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C25H28FN3O4/c1-3-13-27-24(31)22(28-23(30)18-7-6-8-19(16-18)33-2)17-11-14-29(15-12-17)25(32)20-9-4-5-10-21(20)26/h3-10,16-17,22H,1,11-15H2,2H3,(H,27,31)(H,28,30)
InChIKeyOQSDRBVMPFKUAX-UHFFFAOYSA-N
XLogP2.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide?
The IUPAC name of N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide (CID 46019832) is N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide is C=CCNC(=O)C(NC(=O)c1cccc(OC)c1)C1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide?
The InChIKey is OQSDRBVMPFKUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-3-13-27-24(31)22(28-23(30)18-7-6-8-19(16-18)33-2)17-11-14-29(15-12-17)25(32)20-9-4-5-10-21(20)26/h3-10,16-17,22H,1,11-15H2,2H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide?
N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide has a molecular weight of 453.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide is sourced from PubChem (CID 46019832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).