1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one

C22H18F3N3OS — CID 78320231

IUPAC1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(CSc4ncccc4C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F3N3OS/c1-28-19-6-4-15(10-16(19)5-7-20(28)29)17-9-14(11-26-12-17)13-30-21-18(22(23,24)25)3-2-8-27-21/h2-4,6,8-12H,5,7,13H2,1H3
InChIKeyNQUXVEIDAGSUEZ-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.36
Rot. Bonds4

About 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one

1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one (PubChem CID 78320231) has the molecular formula C22H18F3N3OS and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one
PubChem CID78320231
Molecular FormulaC22H18F3N3OS
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC Name1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(CSc4ncccc4C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F3N3OS/c1-28-19-6-4-15(10-16(19)5-7-20(28)29)17-9-14(11-26-12-17)13-30-21-18(22(23,24)25)3-2-8-27-21/h2-4,6,8-12H,5,7,13H2,1H3
InChIKeyNQUXVEIDAGSUEZ-UHFFFAOYSA-N
XLogP5.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one (CID 78320231) is 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(-c3cncc(CSc4ncccc4C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one?
The InChIKey is NQUXVEIDAGSUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c1-28-19-6-4-15(10-16(19)5-7-20(28)29)17-9-14(11-26-12-17)13-30-21-18(22(23,24)25)3-2-8-27-21/h2-4,6,8-12H,5,7,13H2,1H3.
What are the key properties of 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one?
1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one has a molecular weight of 429.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[5-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 78320231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).