(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C19H13F6NO3 — CID 87988059

IUPAC(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6NO3/c1-26-15(14(17(28)29)12-4-2-3-5-13(12)16(26)27)9-6-10(18(20,21)22)8-11(7-9)19(23,24)25/h2-8,14-15H,1H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyJUNNEBHVVBPQDJ-LSDHHAIUSA-N
MW417.31 g/mol
LogP4.72
Rot. Bonds2

About (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 87988059) has the molecular formula C19H13F6NO3 and a molecular weight of 417.31 g/mol. Its IUPAC name is (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID87988059
Molecular FormulaC19H13F6NO3
Molecular Weight417.31 g/mol
Exact Mass417.08
IUPAC Name(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6NO3/c1-26-15(14(17(28)29)12-4-2-3-5-13(12)16(26)27)9-6-10(18(20,21)22)8-11(7-9)19(23,24)25/h2-8,14-15H,1H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyJUNNEBHVVBPQDJ-LSDHHAIUSA-N
XLogP4.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 87988059) is (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JUNNEBHVVBPQDJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H13F6NO3/c1-26-15(14(17(28)29)12-4-2-3-5-13(12)16(26)27)9-6-10(18(20,21)22)8-11(7-9)19(23,24)25/h2-8,14-15H,1H3,(H,28,29)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 417.31 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 87988059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).