N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide

C27H26F4N2O5 — CID 98153396

IUPACN-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H26F4N2O5/c1-25(2)12-18-22(19(34)13-25)26(27(29,30)31,24(36)33(18)14-15-5-8-17(28)9-6-15)32-23(35)16-7-10-20(37-3)21(11-16)38-4/h5-11H,12-14H2,1-4H3,(H,32,35)/t26-/m1/s1
InChIKeyZPQBCBUYKBBIQA-AREMUKBSSA-N
MW534.51 g/mol
LogP4.56
Rot. Bonds6

About N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide

N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide (PubChem CID 98153396) has the molecular formula C27H26F4N2O5 and a molecular weight of 534.51 g/mol. Its IUPAC name is N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
PubChem CID98153396
Molecular FormulaC27H26F4N2O5
Molecular Weight534.51 g/mol
Exact Mass534.18
IUPAC NameN-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H26F4N2O5/c1-25(2)12-18-22(19(34)13-25)26(27(29,30)31,24(36)33(18)14-15-5-8-17(28)9-6-15)32-23(35)16-7-10-20(37-3)21(11-16)38-4/h5-11H,12-14H2,1-4H3,(H,32,35)/t26-/m1/s1
InChIKeyZPQBCBUYKBBIQA-AREMUKBSSA-N
XLogP4.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 46500704
N-[1-[(2,3-dimethoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 4917329
N-[(3R)-6,6-dimethyl-2,4-dioxo-1-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 92651743
N-[6,6-dimethyl-2,4-dioxo-1-phenyl-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 46500693
N-[(3S)-6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 92651732
N-[1-[(4-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
CID 4612713
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-methoxybenzamide
CID 92651801
N-[6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4,5-trimethoxybenzamide
CID 46500732
N-[(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-2,2-dimethylpropanamide
CID 2217179
N-[1-[(2-methoxyphenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]furan-2-carboxamide
CID 5211928
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-propan-2-yloxybenzamide
CID 2068589
N-[(3S)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222331

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide (CID 98153396) is N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is ZPQBCBUYKBBIQA-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26F4N2O5/c1-25(2)12-18-22(19(34)13-25)26(27(29,30)31,24(36)33(18)14-15-5-8-17(28)9-6-15)32-23(35)16-7-10-20(37-3)21(11-16)38-4/h5-11H,12-14H2,1-4H3,(H,32,35)/t26-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide?
N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 534.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-fluorophenyl)methyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 98153396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).