2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C30H33F3N2O3 — CID 68963029

IUPAC2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)N(C(=O)CNC(c1ccccc1)c1ccccc1)C(C)(C)CC2C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O.C2HF3O2/c1-20-15-16-24-21(2)18-28(3,4)30(25(24)17-20)26(31)19-29-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23;3-2(4,5)1(6)7/h5-17,21,27,29H,18-19H2,1-4H3;(H,6,7)
InChIKeyHNTRWCXDUOFING-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.63
Rot. Bonds5

About 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid

2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 68963029) has the molecular formula C30H33F3N2O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID68963029
Molecular FormulaC30H33F3N2O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)N(C(=O)CNC(c1ccccc1)c1ccccc1)C(C)(C)CC2C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O.C2HF3O2/c1-20-15-16-24-21(2)18-28(3,4)30(25(24)17-20)26(31)19-29-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23;3-2(4,5)1(6)7/h5-17,21,27,29H,18-19H2,1-4H3;(H,6,7)
InChIKeyHNTRWCXDUOFING-UHFFFAOYSA-N
XLogP6.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 68963029) is 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)N(C(=O)CNC(c1ccccc1)c1ccccc1)C(C)(C)CC2C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HNTRWCXDUOFING-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O.C2HF3O2/c1-20-15-16-24-21(2)18-28(3,4)30(25(24)17-20)26(31)19-29-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23;3-2(4,5)1(6)7/h5-17,21,27,29H,18-19H2,1-4H3;(H,6,7).
What are the key properties of 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 526.60 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylamino)-1-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68963029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).