(3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C17H19F3N2O2 — CID 95619582

IUPAC(3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CC=C(c3ccc(O)cc3)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)11-22-10-7-15(16(22)24)21-8-5-13(6-9-21)12-1-3-14(23)4-2-12/h1-5,15,23H,6-11H2/t15-/m0/s1
InChIKeySFFPBDQRRUTWGP-HNNXBMFYSA-N
MW340.35 g/mol
LogP2.64
Rot. Bonds3

About (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 95619582) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID95619582
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name(3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CC=C(c3ccc(O)cc3)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)11-22-10-7-15(16(22)24)21-8-5-13(6-9-21)12-1-3-14(23)4-2-12/h1-5,15,23H,6-11H2/t15-/m0/s1
InChIKeySFFPBDQRRUTWGP-HNNXBMFYSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 111442440
3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 163356065
2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 56787394
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
N-cyclopropyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 163352596
3-(2-methylthiomorpholin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56787375
3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
CID 120775548
(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 158109908
3-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 163350225
3-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 163351786
1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidin-2-one
CID 118207484
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methyloxolan-2-one
CID 51074625

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 95619582) is (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1[C@@H](N2CC=C(c3ccc(O)cc3)CC2)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is SFFPBDQRRUTWGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-17(19,20)11-22-10-7-15(16(22)24)21-8-5-13(6-9-21)12-1-3-14(23)4-2-12/h1-5,15,23H,6-11H2/t15-/m0/s1.
What are the key properties of (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 340.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 95619582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).