1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C16H22F3N3O2 — CID 97096945

IUPAC1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC[C@@H]1CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C[C@H]1N(C)C
InChIInChI=1S/C16H22F3N3O2/c1-4-11-7-21(9-13(11)20(2)3)15(24)10-22-8-12(16(17,18)19)5-6-14(22)23/h5-6,8,11,13H,4,7,9-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyYKOYTCBDXDHFMQ-DGCLKSJQSA-N
MW345.37 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 97096945) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID97096945
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC[C@@H]1CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C[C@H]1N(C)C
InChIInChI=1S/C16H22F3N3O2/c1-4-11-7-21(9-13(11)20(2)3)15(24)10-22-8-12(16(17,18)19)5-6-14(22)23/h5-6,8,11,13H,4,7,9-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyYKOYTCBDXDHFMQ-DGCLKSJQSA-N
XLogP1.67
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 97096945) is 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CC[C@@H]1CN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C[C@H]1N(C)C.
What is the InChIKey of 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is YKOYTCBDXDHFMQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-4-11-7-21(9-13(11)20(2)3)15(24)10-22-8-12(16(17,18)19)5-6-14(22)23/h5-6,8,11,13H,4,7,9-10H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 345.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 97096945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).