(3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H13F4N3O — CID 97325616

IUPAC(3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(c1ncccc1F)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H13F4N3O/c1-18(10-8(13)3-2-5-17-10)9-4-6-19(11(9)20)7-12(14,15)16/h2-3,5,9H,4,6-7H2,1H3/t9-/m0/s1
InChIKeyUNDWBGQCUGSARG-VIFPVBQESA-N
MW291.25 g/mol
LogP1.82
Rot. Bonds3

About (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 97325616) has the molecular formula C12H13F4N3O and a molecular weight of 291.25 g/mol. Its IUPAC name is (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID97325616
Molecular FormulaC12H13F4N3O
Molecular Weight291.25 g/mol
Exact Mass291.10
IUPAC Name(3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(c1ncccc1F)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H13F4N3O/c1-18(10-8(13)3-2-5-17-10)9-4-6-19(11(9)20)7-12(14,15)16/h2-3,5,9H,4,6-7H2,1H3/t9-/m0/s1
InChIKeyUNDWBGQCUGSARG-VIFPVBQESA-N
XLogP1.82
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 133302756
3-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 133302758
3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71989012
N,2,6-trimethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
CID 71987268
(3S)-3-[methyl-[(1S)-1-thiophen-2-ylethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129422475
(3R)-3-[dicyclopropylmethyl(methyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95621630
(3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129421933
(3S)-3-(N-[(2R)-2-hydroxybutyl]anilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124784916
(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 98846919
(3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95623465
2-amino-N-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide;hydrochloride
CID 86814059
3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 126918332

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 97325616) is (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(c1ncccc1F)[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is UNDWBGQCUGSARG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F4N3O/c1-18(10-8(13)3-2-5-17-10)9-4-6-19(11(9)20)7-12(14,15)16/h2-3,5,9H,4,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 291.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 97325616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).