methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate

C27H24F3NO3 — CID 70843831

IUPACmethyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2C(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@H]2C)cc1
InChIInChI=1S/C27H24F3NO3/c1-17-21-8-4-6-10-24(21)31(16-20-7-3-5-9-23(20)27(28,29)30)25(32)22(17)15-18-11-13-19(14-12-18)26(33)34-2/h3-14,17,22H,15-16H2,1-2H3/t17-,22+/m1/s1
InChIKeyJJUPFNAHUJVJCL-VGSWGCGISA-N
MW467.49 g/mol
LogP6.00
Rot. Bonds5

About methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate

methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate (PubChem CID 70843831) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate
PubChem CID70843831
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Namemethyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2C(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@H]2C)cc1
InChIInChI=1S/C27H24F3NO3/c1-17-21-8-4-6-10-24(21)31(16-20-7-3-5-9-23(20)27(28,29)30)25(32)22(17)15-18-11-13-19(14-12-18)26(33)34-2/h3-14,17,22H,15-16H2,1-2H3/t17-,22+/m1/s1
InChIKeyJJUPFNAHUJVJCL-VGSWGCGISA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate (CID 70843831) is methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate is COC(=O)c1ccc(C[C@@H]2C(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc3[C@H]2C)cc1.
What is the InChIKey of methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate?
The InChIKey is JJUPFNAHUJVJCL-VGSWGCGISA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-17-21-8-4-6-10-24(21)31(16-20-7-3-5-9-23(20)27(28,29)30)25(32)22(17)15-18-11-13-19(14-12-18)26(33)34-2/h3-14,17,22H,15-16H2,1-2H3/t17-,22+/m1/s1.
What are the key properties of methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate?
methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate has a molecular weight of 467.49 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate is sourced from PubChem (CID 70843831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).