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

C21H28F3N3O — CID 97277487

IUPAC(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1C=CCN1
InChIInChI=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
InChIKeyRDSQBEHPQBIXQN-IBGZPJMESA-N
MW395.47 g/mol
LogP2.95
Rot. Bonds6

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 CID97277487
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1C=CCN1
InChIInChI=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
InChIKeyRDSQBEHPQBIXQN-IBGZPJMESA-N
XLogP2.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).