(2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide

About (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide

(2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide (PubChem CID 10326009) has the molecular formula C25H33F2N4O2+ and a molecular weight of 459.56 g/mol. Its IUPAC name is (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name	(2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
PubChem CID	10326009
Molecular Formula	C25H33F2N4O2+
Molecular Weight	459.56 g/mol
Exact Mass	459.26
IUPAC Name	(2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
SMILES	C[N+]1(Cc2cccc(N)n2)CCC(NC(=O)[C@](O)(c2ccccc2)C2CCC(F)(F)C2)CC1
InChI	InChI=1S/C25H32F2N4O2/c1-31(17-21-8-5-9-22(28)29-21)14-11-20(12-15-31)30-23(32)25(33,18-6-3-2-4-7-18)19-10-13-24(26,27)16-19/h2-9,19-20,33H,10-17H2,1H3,(H2-,28,29,30,32)/p+1/t19?,20?,25-,31?/m0/s1
InChIKey	JFSHMZKDSYWDSZ-BTIBALTQSA-O
XLogP	3.21
TPSA	88.24 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?

The IUPAC name of (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide (CID 10326009) is (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide.

What is the SMILES notation for (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?

The canonical SMILES for (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide is C[N+]1(Cc2cccc(N)n2)CCC(NC(=O)[C@](O)(c2ccccc2)C2CCC(F)(F)C2)CC1.

What is the InChIKey of (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?

The InChIKey is JFSHMZKDSYWDSZ-BTIBALTQSA-O. The full InChI is InChI=1S/C25H32F2N4O2/c1-31(17-21-8-5-9-22(28)29-21)14-11-20(12-15-31)30-23(32)25(33,18-6-3-2-4-7-18)19-10-13-24(26,27)16-19/h2-9,19-20,33H,10-17H2,1H3,(H2-,28,29,30,32)/p+1/t19?,20?,25-,31?/m0/s1.

What are the key properties of (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?

(2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide has a molecular weight of 459.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[(6-amino-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 10326009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).