(3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H19F3N2O — CID 114489772

IUPAC(3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCNC1
InChIInChI=1S/C13H19F3N2O/c1-2-12(5-6-17-9-12)11(19)18-7-3-10(4-8-18)13(14,15)16/h3,17H,2,4-9H2,1H3
InChIKeyYCRXUMVYNIJADS-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.10
Rot. Bonds2

About (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489772) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489772
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name(3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCNC1
InChIInChI=1S/C13H19F3N2O/c1-2-12(5-6-17-9-12)11(19)18-7-3-10(4-8-18)13(14,15)16/h3,17H,2,4-9H2,1H3
InChIKeyYCRXUMVYNIJADS-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-4-methyl-3-hexen-1-yl]-2,7-diazaspiro[4.5]decan-6-one
CID 72922392
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CID 55227652
N-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708593
N-ethyl-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708750
N-cyclohex-3-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 65700477
N-[2-(cyclopenten-1-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106175100
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 106313755
(3-propan-2-ylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106981339
2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107472806
4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 113339622
3,6-dihydro-2H-pyridin-1-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 113581268
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 113581338

Frequently Asked Questions

What is the IUPAC name of (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489772) is (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCNC1.
What is the InChIKey of (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is YCRXUMVYNIJADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-2-12(5-6-17-9-12)11(19)18-7-3-10(4-8-18)13(14,15)16/h3,17H,2,4-9H2,1H3.
What are the key properties of (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 276.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).