(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one

C22H21F3N4O2 — CID 98342656

IUPAC(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESCC1CCN(C(=O)c2ccc(/N=N/[C@H]3C(=O)Nc4c3cccc4C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21F3N4O2/c1-13-9-11-29(12-10-13)21(31)14-5-7-15(8-6-14)27-28-19-16-3-2-4-17(22(23,24)25)18(16)26-20(19)30/h2-8,13,19H,9-12H2,1H3,(H,26,30)/b28-27+/t19-/m1/s1
InChIKeyREOLJOINEXVZNC-YMRWSMOXSA-N
MW430.43 g/mol
LogP5.35
Rot. Bonds3

About (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one

(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one (PubChem CID 98342656) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one
PubChem CID98342656
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESCC1CCN(C(=O)c2ccc(/N=N/[C@H]3C(=O)Nc4c3cccc4C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21F3N4O2/c1-13-9-11-29(12-10-13)21(31)14-5-7-15(8-6-14)27-28-19-16-3-2-4-17(22(23,24)25)18(16)26-20(19)30/h2-8,13,19H,9-12H2,1H3,(H,26,30)/b28-27+/t19-/m1/s1
InChIKeyREOLJOINEXVZNC-YMRWSMOXSA-N
XLogP5.35
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one (CID 98342656) is (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one is CC1CCN(C(=O)c2ccc(/N=N/[C@H]3C(=O)Nc4c3cccc4C(F)(F)F)cc2)CC1.
What is the InChIKey of (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one?
The InChIKey is REOLJOINEXVZNC-YMRWSMOXSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13-9-11-29(12-10-13)21(31)14-5-7-15(8-6-14)27-28-19-16-3-2-4-17(22(23,24)25)18(16)26-20(19)30/h2-8,13,19H,9-12H2,1H3,(H,26,30)/b28-27+/t19-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one?
(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one has a molecular weight of 430.43 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]diazenyl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 98342656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).