3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid

C23H23F3N2O5 — CID 58376212

IUPAC3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid
SMILESCC1(C)Cc2cc(C(F)(F)F)c(C(=O)O)cc2N(CCNC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C23H23F3N2O5/c1-22(2)12-15-10-17(23(24,25)26)16(19(29)30)11-18(15)28(20(22)31)9-8-27-21(32)33-13-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyZRBUREIVJUAWFA-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.25
Rot. Bonds6

About 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid

3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid (PubChem CID 58376212) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid
PubChem CID58376212
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid
SMILESCC1(C)Cc2cc(C(F)(F)F)c(C(=O)O)cc2N(CCNC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C23H23F3N2O5/c1-22(2)12-15-10-17(23(24,25)26)16(19(29)30)11-18(15)28(20(22)31)9-8-27-21(32)33-13-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyZRBUREIVJUAWFA-UHFFFAOYSA-N
XLogP4.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid (CID 58376212) is 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid is CC1(C)Cc2cc(C(F)(F)F)c(C(=O)O)cc2N(CCNC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?
The InChIKey is ZRBUREIVJUAWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-22(2)12-15-10-17(23(24,25)26)16(19(29)30)11-18(15)28(20(22)31)9-8-27-21(32)33-13-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,32)(H,29,30).
What are the key properties of 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?
3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid has a molecular weight of 464.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid is sourced from PubChem (CID 58376212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).