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

C12H17F3N2O — CID 114085061

IUPAC[(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESC[C@@H]1CNC[C@H]1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O/c1-8-6-16-7-10(8)11(18)17-4-2-9(3-5-17)12(13,14)15/h2,8,10,16H,3-7H2,1H3/t8-,10-/m1/s1
InChIKeyGNFHYFBBDKDYIK-PSASIEDQSA-N
MW262.27 g/mol
LogP1.56
Rot. Bonds1

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

[(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114085061) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114085061
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name[(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESC[C@@H]1CNC[C@H]1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O/c1-8-6-16-7-10(8)11(18)17-4-2-9(3-5-17)12(13,14)15/h2,8,10,16H,3-7H2,1H3/t8-,10-/m1/s1
InChIKeyGNFHYFBBDKDYIK-PSASIEDQSA-N
XLogP1.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.56
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

N-[(E)-but-2-enyl]-1,1-dimethyl-4-(trifluoromethyl)pyrrolidin-1-ium-3-carboxamide
CID 178010625
1-methyl-N-prop-2-enyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 178011070
N-[(E)-but-2-enyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;ethane
CID 178011627
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 72052837
(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95764723
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95764724
(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
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
4-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591622

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114085061) is [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is C[C@@H]1CNC[C@H]1C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is GNFHYFBBDKDYIK-PSASIEDQSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8-6-16-7-10(8)11(18)17-4-2-9(3-5-17)12(13,14)15/h2,8,10,16H,3-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 262.27 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-methylpyrrolidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114085061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).