(4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one

C22H18F3N3O2 — CID 124565964

IUPAC(4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one
SMILESC[C@@]1(Cc2cncnc2)C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C22H18F3N3O2/c1-21(9-14-10-26-13-27-11-14)19-8-16(5-6-17(19)12-28-20(21)29)15-3-2-4-18(7-15)30-22(23,24)25/h2-8,10-11,13H,9,12H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyDGVPJCNNKUMNLT-NRFANRHFSA-N
MW413.40 g/mol
LogP4.17
Rot. Bonds4

About (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one

(4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one (PubChem CID 124565964) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one
PubChem CID124565964
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name(4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one
SMILESC[C@@]1(Cc2cncnc2)C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C22H18F3N3O2/c1-21(9-14-10-26-13-27-11-14)19-8-16(5-6-17(19)12-28-20(21)29)15-3-2-4-18(7-15)30-22(23,24)25/h2-8,10-11,13H,9,12H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyDGVPJCNNKUMNLT-NRFANRHFSA-N
XLogP4.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one
CID 46175960
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
3-iodo-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 134626972
6-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 162368247
1-amino-6,6-dimethyl-2-pyridin-4-yl-3-[3-(trifluoromethoxy)phenyl]-5,7-dihydroindol-4-one
CID 151568996
4,6-bis(4-fluorophenyl)-2-[3-(trifluoromethoxy)phenyl]pyrimidine
CID 90750927
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one
CID 143187932
1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene
CID 122487160
3-fluoro-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 133089266
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one?
The IUPAC name of (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one (CID 124565964) is (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one is C[C@@]1(Cc2cncnc2)C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)cc21.
What is the InChIKey of (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one?
The InChIKey is DGVPJCNNKUMNLT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-21(9-14-10-26-13-27-11-14)19-8-16(5-6-17(19)12-28-20(21)29)15-3-2-4-18(7-15)30-22(23,24)25/h2-8,10-11,13H,9,12H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one?
(4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one has a molecular weight of 413.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-(pyrimidin-5-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 124565964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).