1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one

C28H20F3N3O4S — CID 160548159

IUPAC1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccncn3)ccc21
InChIInChI=1S/C28H20F3N3O4S/c1-38-26-15-19(18-3-2-4-21(13-18)28(29,30)31)5-8-25(26)34-24-9-7-23(14-20(24)6-10-27(34)35)39(36,37)16-22-11-12-32-17-33-22/h2-15,17H,16H2,1H3
InChIKeyNUJQNDRFFXCHDS-UHFFFAOYSA-N
MW551.55 g/mol
LogP5.45
Rot. Bonds6

About 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one

1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one (PubChem CID 160548159) has the molecular formula C28H20F3N3O4S and a molecular weight of 551.55 g/mol. Its IUPAC name is 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one.

Molecular Properties

Compound Name1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one
PubChem CID160548159
Molecular FormulaC28H20F3N3O4S
Molecular Weight551.55 g/mol
Exact Mass551.11
IUPAC Name1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccncn3)ccc21
InChIInChI=1S/C28H20F3N3O4S/c1-38-26-15-19(18-3-2-4-21(13-18)28(29,30)31)5-8-25(26)34-24-9-7-23(14-20(24)6-10-27(34)35)39(36,37)16-22-11-12-32-17-33-22/h2-15,17H,16H2,1H3
InChIKeyNUJQNDRFFXCHDS-UHFFFAOYSA-N
XLogP5.45
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(1,2-oxazol-3-ylamino)sulfanylquinolin-2-one
CID 144759127
1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
CID 158717289
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
CID 159025210
1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 86344331
1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
CID 159643353
1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 118864931
1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide
CID 167222212
4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline
CID 158716829
5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 53077015
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129251464
3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one?
The IUPAC name of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one (CID 160548159) is 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one.
What is the SMILES notation for 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one?
The canonical SMILES for 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one is COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccncn3)ccc21.
What is the InChIKey of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one?
The InChIKey is NUJQNDRFFXCHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O4S/c1-38-26-15-19(18-3-2-4-21(13-18)28(29,30)31)5-8-25(26)34-24-9-7-23(14-20(24)6-10-27(34)35)39(36,37)16-22-11-12-32-17-33-22/h2-15,17H,16H2,1H3.
What are the key properties of 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one?
1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one has a molecular weight of 551.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one is sourced from PubChem (CID 160548159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).