(5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one

C20H17F6NO2 — CID 86749049

IUPAC(5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one
SMILESO=C1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)N1
InChIInChI=1S/C20H17F6NO2/c21-19(22,23)14-8-12(9-15(10-14)20(24,25)26)11-29-16-6-7-17(28)27-18(16)13-4-2-1-3-5-13/h1-5,8-10,16,18H,6-7,11H2,(H,27,28)/t16-,18?/m0/s1
InChIKeySTOIVPUMOZWZNS-ATNAJCNCSA-N
MW417.35 g/mol
LogP5.26
Rot. Bonds4

About (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one

(5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one (PubChem CID 86749049) has the molecular formula C20H17F6NO2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one
PubChem CID86749049
Molecular FormulaC20H17F6NO2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name(5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one
SMILESO=C1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)N1
InChIInChI=1S/C20H17F6NO2/c21-19(22,23)14-8-12(9-15(10-14)20(24,25)26)11-29-16-6-7-17(28)27-18(16)13-4-2-1-3-5-13/h1-5,8-10,16,18H,6-7,11H2,(H,27,28)/t16-,18?/m0/s1
InChIKeySTOIVPUMOZWZNS-ATNAJCNCSA-N
XLogP5.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one?
The IUPAC name of (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one (CID 86749049) is (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one.
What is the SMILES notation for (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one?
The canonical SMILES for (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one is O=C1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)N1.
What is the InChIKey of (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one?
The InChIKey is STOIVPUMOZWZNS-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H17F6NO2/c21-19(22,23)14-8-12(9-15(10-14)20(24,25)26)11-29-16-6-7-17(28)27-18(16)13-4-2-1-3-5-13/h1-5,8-10,16,18H,6-7,11H2,(H,27,28)/t16-,18?/m0/s1.
What are the key properties of (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one?
(5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one has a molecular weight of 417.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-phenylpiperidin-2-one is sourced from PubChem (CID 86749049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).