(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one

C22H19F6NO2 — CID 91432028

IUPAC(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C=CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO2/c1-14(15-10-17(21(23,24)25)12-18(11-15)22(26,27)28)31-13-20(9-5-8-19(30)29-20)16-6-3-2-4-7-16/h2-7,9-12,14H,8,13H2,1H3,(H,29,30)/t14-,20-/m1/s1
InChIKeyXEZLKPAXTGQNBY-JLTOFOAXSA-N
MW443.39 g/mol
LogP5.77
Rot. Bonds5

About (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one

(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one (PubChem CID 91432028) has the molecular formula C22H19F6NO2 and a molecular weight of 443.39 g/mol. Its IUPAC name is (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one.

Molecular Properties

Compound Name(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one
PubChem CID91432028
Molecular FormulaC22H19F6NO2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C=CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO2/c1-14(15-10-17(21(23,24)25)12-18(11-15)22(26,27)28)31-13-20(9-5-8-19(30)29-20)16-6-3-2-4-7-16/h2-7,9-12,14H,8,13H2,1H3,(H,29,30)/t14-,20-/m1/s1
InChIKeyXEZLKPAXTGQNBY-JLTOFOAXSA-N
XLogP5.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one?
The IUPAC name of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one (CID 91432028) is (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one.
What is the SMILES notation for (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one?
The canonical SMILES for (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one is C[C@@H](OC[C@@]1(c2ccccc2)C=CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one?
The InChIKey is XEZLKPAXTGQNBY-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H19F6NO2/c1-14(15-10-17(21(23,24)25)12-18(11-15)22(26,27)28)31-13-20(9-5-8-19(30)29-20)16-6-3-2-4-7-16/h2-7,9-12,14H,8,13H2,1H3,(H,29,30)/t14-,20-/m1/s1.
What are the key properties of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one?
(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one has a molecular weight of 443.39 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one is sourced from PubChem (CID 91432028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).