3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

C22H19F4N3O — CID 118606940

IUPAC3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19F4N3O/c1-21(2)10-16-18(17(30)11-21)20(19(29-16)12-5-7-27-8-6-12)28-13-3-4-15(23)14(9-13)22(24,25)26/h3-9,28-29H,10-11H2,1-2H3
InChIKeyOJDVMNXKKPCMAU-UHFFFAOYSA-N
MW417.41 g/mol
LogP6.13
Rot. Bonds3

About 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606940) has the molecular formula C22H19F4N3O and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118606940
Molecular FormulaC22H19F4N3O
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19F4N3O/c1-21(2)10-16-18(17(30)11-21)20(19(29-16)12-5-7-27-8-6-12)28-13-3-4-15(23)14(9-13)22(24,25)26/h3-9,28-29H,10-11H2,1-2H3
InChIKeyOJDVMNXKKPCMAU-UHFFFAOYSA-N
XLogP6.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118606940) is 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is OJDVMNXKKPCMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O/c1-21(2)10-16-18(17(30)11-21)20(19(29-16)12-5-7-27-8-6-12)28-13-3-4-15(23)14(9-13)22(24,25)26/h3-9,28-29H,10-11H2,1-2H3.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 417.41 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).