ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate

C26H31F3N2O3 — CID 170331365

IUPACethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2O3/c1-5-34-23(33)15-14-22(32)31(4)24(26(27,28)29)17-10-12-19(13-11-17)30-21-16-18-8-6-7-9-20(18)25(21,2)3/h6-13,21,24,30H,5,14-16H2,1-4H3/t21?,24-/m0/s1
InChIKeyDDVQILUTQRPXCI-FHZUCYEKSA-N
MW476.54 g/mol
LogP5.41
Rot. Bonds8

About ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate

ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate (PubChem CID 170331365) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate
PubChem CID170331365
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Nameethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2O3/c1-5-34-23(33)15-14-22(32)31(4)24(26(27,28)29)17-10-12-19(13-11-17)30-21-16-18-8-6-7-9-20(18)25(21,2)3/h6-13,21,24,30H,5,14-16H2,1-4H3/t21?,24-/m0/s1
InChIKeyDDVQILUTQRPXCI-FHZUCYEKSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid
CID 170330638
[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid
CID 170331527
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330981
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
(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
[(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
(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
N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide
CID 170418802
N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide
CID 170331007
tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 175988391

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate (CID 170331365) is ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate?
The InChIKey is DDVQILUTQRPXCI-FHZUCYEKSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-5-34-23(33)15-14-22(32)31(4)24(26(27,28)29)17-10-12-19(13-11-17)30-21-16-18-8-6-7-9-20(18)25(21,2)3/h6-13,21,24,30H,5,14-16H2,1-4H3/t21?,24-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate?
ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate has a molecular weight of 476.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 170331365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).