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

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

(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (PubChem CID 97277487) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is (2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
PubChem CID	97277487
Molecular Formula	C21H28F3N3O
Molecular Weight	395.47 g/mol
Exact Mass	395.22
IUPAC Name	(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILES	CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1C=CCN1
InChI	InChI=1S/C21H28F3N3O/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/t19-/m0/s1
InChIKey	RDSQBEHPQBIXQN-IBGZPJMESA-N
XLogP	2.95
TPSA	35.58 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (CID 97277487) is (2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.

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

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

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

The InChIKey is RDSQBEHPQBIXQN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28F3N3O/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/t19-/m0/s1.

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

(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97277487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).