N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide

C23H31FN3O2+ — CID 178058524

About N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide

N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide (PubChem CID 178058524) has the molecular formula C23H31FN3O2+ and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
• PubChem CID: 178058524
• Molecular Formula: C23H31FN3O2+
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.24
• IUPAC Name: N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
• SMILES: C[N+]1=CC(C[C@@H](NC(=O)C2CC2)C(=O)NC(C)(C)Cc2ccc(F)cc2)=CCC1
• InChI: InChI=1S/C23H30FN3O2/c1-23(2,14-16-6-10-19(24)11-7-16)26-22(29)20(25-21(28)18-8-9-18)13-17-5-4-12-27(3)15-17/h5-7,10-11,15,18,20H,4,8-9,12-14H2,1-3H3,(H-,25,26,28,29)/p+1/t20-/m1/s1
• InChIKey: LXWJLVCENFQHBU-HXUWFJFHSA-O
• XLogP: 2.59
• TPSA: 61.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide (CID 178058524) is N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide is C[N+]1=CC(C[C@@H](NC(=O)C2CC2)C(=O)NC(C)(C)Cc2ccc(F)cc2)=CCC1.

What is the InChIKey of N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?

The InChIKey is LXWJLVCENFQHBU-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H30FN3O2/c1-23(2,14-16-6-10-19(24)11-7-16)26-22(29)20(25-21(28)18-8-9-18)13-17-5-4-12-27(3)15-17/h5-7,10-11,15,18,20H,4,8-9,12-14H2,1-3H3,(H-,25,26,28,29)/p+1/t20-/m1/s1.

What are the key properties of N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide?

N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methyl-2,3-dihydropyridin-1-ium-5-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178058524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).