1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C21H27F3N2O — CID 15020438

IUPAC1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C1CN1CC=CC1
InChIInChI=1S/C21H27F3N2O/c1-20(2)10-5-13-26(18(20)15-25-11-3-4-12-25)19(27)14-16-6-8-17(9-7-16)21(22,23)24/h3-4,6-9,18H,5,10-15H2,1-2H3
InChIKeyYXRBHDHKSNGKMT-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 15020438) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID15020438
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C1CN1CC=CC1
InChIInChI=1S/C21H27F3N2O/c1-20(2)10-5-13-26(18(20)15-25-11-3-4-12-25)19(27)14-16-6-8-17(9-7-16)21(22,23)24/h3-4,6-9,18H,5,10-15H2,1-2H3
InChIKeyYXRBHDHKSNGKMT-UHFFFAOYSA-N
XLogP4.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 15020438) is 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC1(C)CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C1CN1CC=CC1.
What is the InChIKey of 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YXRBHDHKSNGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O/c1-20(2)10-5-13-26(18(20)15-25-11-3-4-12-25)19(27)14-16-6-8-17(9-7-16)21(22,23)24/h3-4,6-9,18H,5,10-15H2,1-2H3.
What are the key properties of 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 380.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 15020438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).