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

C23H25F3N2O3 — CID 118207527

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H25F3N2O3/c24-20-14-27(11-9-19(20)16-3-5-17(29)6-4-16)21-10-12-28(22(21)30)13-15-1-7-18(8-2-15)31-23(25)26/h1-8,19-21,23,29H,9-14H2/t19-,20+,21?/m0/s1
InChIKeyHHJUWULCHBPNME-MCOCGALXSA-N
MW434.46 g/mol
LogP3.92
Rot. Bonds6

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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 118207527) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID118207527
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H25F3N2O3/c24-20-14-27(11-9-19(20)16-3-5-17(29)6-4-16)21-10-12-28(22(21)30)13-15-1-7-18(8-2-15)31-23(25)26/h1-8,19-21,23,29H,9-14H2/t19-,20+,21?/m0/s1
InChIKeyHHJUWULCHBPNME-MCOCGALXSA-N
XLogP3.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 118207527) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is O=C1C(N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is HHJUWULCHBPNME-MCOCGALXSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c24-20-14-27(11-9-19(20)16-3-5-17(29)6-4-16)21-10-12-28(22(21)30)13-15-1-7-18(8-2-15)31-23(25)26/h1-8,19-21,23,29H,9-14H2/t19-,20+,21?/m0/s1.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 434.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 118207527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).