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

C22H19F6NO2 — CID 58718535

IUPAC(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC=CC(=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/h2-8,10-12,14H,9,13H2,1H3,(H,29,30)/t14-,20-/m1/s1
InChIKeyYMVGTSQCRXXIRW-JLTOFOAXSA-N
MW443.39 g/mol
LogP5.77
Rot. Bonds5

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

(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one (PubChem CID 58718535) has the molecular formula C22H19F6NO2 and a molecular weight of 443.39 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one
PubChem CID58718535
Molecular FormulaC22H19F6NO2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC=CC(=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/h2-8,10-12,14H,9,13H2,1H3,(H,29,30)/t14-,20-/m1/s1
InChIKeyYMVGTSQCRXXIRW-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

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Related Compounds

(3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 10127439
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)propionamide
CID 10152358
(S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-5-phenylpyrrolidin-2-one
CID 10194796
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 10288987
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
N-((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 52943450
2-({[3,5-Bis(trifluoromethyl)phenyl]methoxy}methyl)-2-phenylpiperidine
CID 44346206
(3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 44560754
(R)-2-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-phenyl-piperidine
CID 10047567
3-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-2-phenyl-piperidine
CID 10477054
1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
(2S,3S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpiperidine
CID 44331792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one (CID 58718535) is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one is C[C@@H](OC[C@@]1(c2ccccc2)CC=CC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one?
The InChIKey is YMVGTSQCRXXIRW-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/h2-8,10-12,14H,9,13H2,1H3,(H,29,30)/t14-,20-/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one?
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-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 (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1,3-dihydropyridin-6-one is sourced from PubChem (CID 58718535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).