N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide

C22H17F4N3O3 — CID 92651791

IUPACN-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide
SMILESO=C1CCCC2=C1[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2Cc1cccnc1
InChIInChI=1S/C22H17F4N3O3/c23-15-8-6-14(7-9-15)19(31)28-21(22(24,25)26)18-16(4-1-5-17(18)30)29(20(21)32)12-13-3-2-10-27-11-13/h2-3,6-11H,1,4-5,12H2,(H,28,31)/t21-/m1/s1
InChIKeyCLJCOEHWBBNGHC-OAQYLSRUSA-N
MW447.39 g/mol
LogP3.30
Rot. Bonds4

About N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide

N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide (PubChem CID 92651791) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide
PubChem CID92651791
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC NameN-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide
SMILESO=C1CCCC2=C1[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2Cc1cccnc1
InChIInChI=1S/C22H17F4N3O3/c23-15-8-6-14(7-9-15)19(31)28-21(22(24,25)26)18-16(4-1-5-17(18)30)29(20(21)32)12-13-3-2-10-27-11-13/h2-3,6-11H,1,4-5,12H2,(H,28,31)/t21-/m1/s1
InChIKeyCLJCOEHWBBNGHC-OAQYLSRUSA-N
XLogP3.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide
CID 40783262
N-[(3R)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide
CID 42578742
N-[1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]cyclopropanecarboxamide
CID 46500720
N-[6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4,5-trimethoxybenzamide
CID 46500732
3-cyclohexyl-N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]propanamide
CID 42578745
N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide
CID 92651778
N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide
CID 2027460
N-[(4S)-2,5-dioxo-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazolidin-4-yl]-4-methylbenzamide
CID 41064433
N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 98153396
N-[1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 46500704
N-[(3S)-1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide
CID 7588642
N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-4-carboxamide
CID 42578734

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide (CID 92651791) is N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide is O=C1CCCC2=C1[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2Cc1cccnc1.
What is the InChIKey of N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide?
The InChIKey is CLJCOEHWBBNGHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c23-15-8-6-14(7-9-15)19(31)28-21(22(24,25)26)18-16(4-1-5-17(18)30)29(20(21)32)12-13-3-2-10-27-11-13/h2-3,6-11H,1,4-5,12H2,(H,28,31)/t21-/m1/s1.
What are the key properties of N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide?
N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide has a molecular weight of 447.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 92651791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).