(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

C46H50F6N4O4 — CID 157437183

IUPAC(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1.O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1
InChIInChI=1S/2C23H25F3N2O2/c2*24-20-14-27(11-9-19(20)16-5-7-18(29)8-6-16)21-10-12-28(23(21)30)13-15-1-3-17(4-2-15)22(25)26/h2*1-8,19-22,29H,9-14H2/t19-,20+,21-;19-,20-,21-/m01/s1
InChIKeyBRGACDDIOOAQFI-TUIXAKLBSA-N
MW836.92 g/mol
LogP8.52
Rot. Bonds10

About (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 157437183) has the molecular formula C46H50F6N4O4 and a molecular weight of 836.92 g/mol. Its IUPAC name is (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID157437183
Molecular FormulaC46H50F6N4O4
Molecular Weight836.92 g/mol
Exact Mass836.37
IUPAC Name(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1.O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1
InChIInChI=1S/2C23H25F3N2O2/c2*24-20-14-27(11-9-19(20)16-5-7-18(29)8-6-16)21-10-12-28(23(21)30)13-15-1-3-17(4-2-15)22(25)26/h2*1-8,19-22,29H,9-14H2/t19-,20+,21-;19-,20-,21-/m01/s1
InChIKeyBRGACDDIOOAQFI-TUIXAKLBSA-N
XLogP8.52
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.92
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207527
(3R)-3-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 163732029
(3R)-3-[3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 118225516
1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207472
3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one
CID 163884579
3-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 118225552
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217200
4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one
CID 129050611
(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217223
2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 138592110
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 160784247

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 157437183) is (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1.O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1.
What is the InChIKey of (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is BRGACDDIOOAQFI-TUIXAKLBSA-N. The full InChI is InChI=1S/2C23H25F3N2O2/c2*24-20-14-27(11-9-19(20)16-5-7-18(29)8-6-16)21-10-12-28(23(21)30)13-15-1-3-17(4-2-15)22(25)26/h2*1-8,19-22,29H,9-14H2/t19-,20+,21-;19-,20-,21-/m01/s1.
What are the key properties of (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 836.92 g/mol, XLogP of 8.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 157437183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).