N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride

C21H30Cl2F3N3O — CID 154899870

About N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride

N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride (PubChem CID 154899870) has the molecular formula C21H30Cl2F3N3O and a molecular weight of 468.39 g/mol. Its IUPAC name is N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
• PubChem CID: 154899870
• Molecular Formula: C21H30Cl2F3N3O
• Molecular Weight: 468.39 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
• SMILES: CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)C1C=CCN1.Cl.Cl
• InChI: InChI=1S/C21H28F3N3O.2ClH/c1-26(20(28)19-6-3-10-25-19)15-17-8-12-27(13-9-17)11-7-16-4-2-5-18(14-16)21(22,23)24;;/h2-6,14,17,19,25H,7-13,15H2,1H3;2*1H
• InChIKey: PMDWVXMRIRXUEO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.39
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?

The IUPAC name of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride (CID 154899870) is N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride.

What is the SMILES notation for N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?

The canonical SMILES for N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride is CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)C1C=CCN1.Cl.Cl.

What is the InChIKey of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?

The InChIKey is PMDWVXMRIRXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O.2ClH/c1-26(20(28)19-6-3-10-25-19)15-17-8-12-27(13-9-17)11-7-16-4-2-5-18(14-16)21(22,23)24;;/h2-6,14,17,19,25H,7-13,15H2,1H3;2*1H.

What are the key properties of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?

N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 468.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154899870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).