N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

About N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (PubChem CID 42451279) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound Name	N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
PubChem CID	42451279
Molecular Formula	C25H30FN3O3
Molecular Weight	439.53 g/mol
Exact Mass	439.23
IUPAC Name	N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILES	COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccn2)CC1
InChI	InChI=1S/C25H30FN3O3/c1-28(25(31)18-32-2)23(17-19-6-8-21(26)9-7-19)20-12-15-29(16-13-20)24(30)11-10-22-5-3-4-14-27-22/h3-11,14,20,23H,12-13,15-18H2,1-2H3/b11-10+/t23-/m1/s1
InChIKey	DHSYZMJCTBADJY-BREAQWACSA-N
XLogP	3.19
TPSA	62.74 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?

The IUPAC name of N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (CID 42451279) is N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

What is the SMILES notation for N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?

The canonical SMILES for N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccn2)CC1.

What is the InChIKey of N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?

The InChIKey is DHSYZMJCTBADJY-BREAQWACSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-28(25(31)18-32-2)23(17-19-6-8-21(26)9-7-19)20-12-15-29(16-13-20)24(30)11-10-22-5-3-4-14-27-22/h3-11,14,20,23H,12-13,15-18H2,1-2H3/b11-10+/t23-/m1/s1.

What are the key properties of N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?

N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide has a molecular weight of 439.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 42451279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).