4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid

C24H27F3N2O3 — CID 170330638

IUPAC4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-23(2)18-7-5-4-6-16(18)14-19(23)28-17-10-8-15(9-11-17)22(24(25,26)27)29(3)20(30)12-13-21(31)32/h4-11,19,22,28H,12-14H2,1-3H3,(H,31,32)
InChIKeyPDYFWYCJDKPYMZ-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.93
Rot. Bonds7

About 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid

4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid (PubChem CID 170330638) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid
PubChem CID170330638
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-23(2)18-7-5-4-6-16(18)14-19(23)28-17-10-8-15(9-11-17)22(24(25,26)27)29(3)20(30)12-13-21(31)32/h4-11,19,22,28H,12-14H2,1-3H3,(H,31,32)
InChIKeyPDYFWYCJDKPYMZ-UHFFFAOYSA-N
XLogP4.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate
CID 170331365
[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid
CID 170331527
azetidin-3-yl N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate
CID 170330962
azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate
CID 170331571
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330981
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclopropanesulfonamide
CID 170331045
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N,4-dimethyl-4-trimethylsilyloxypiperidine-1-carboxamide
CID 174145232
[(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid
CID 170331394
[(1R,3S)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid
CID 170331825
1-(dimethylamino)-N-[(1S)-1-[6-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methylcyclobutane-1-carboxamide
CID 175988364
(3S)-N-[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 170331405
(2S,4R)-N-[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 170331541

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid (CID 170330638) is 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid is CN(C(=O)CCC(=O)O)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F.
What is the InChIKey of 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid?
The InChIKey is PDYFWYCJDKPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-23(2)18-7-5-4-6-16(18)14-19(23)28-17-10-8-15(9-11-17)22(24(25,26)27)29(3)20(30)12-13-21(31)32/h4-11,19,22,28H,12-14H2,1-3H3,(H,31,32).
What are the key properties of 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid?
4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 448.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170330638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).