(3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid

C32H25F3INO4 — CID 23748618

IUPAC(3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid
SMILESO=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C32H25F3INO4/c33-32(34,35)25-10-4-1-8-23(25)18-37-28(21-15-13-20(19-38)14-16-21)31(30(40)41,17-22-7-2-6-12-27(22)36)26-11-5-3-9-24(26)29(37)39/h1-16,28,38H,17-19H2,(H,40,41)/t28-,31-/m0/s1
InChIKeyBRRFDINQEJMWBD-IZEXYCQBSA-N
MW671.45 g/mol
LogP6.76
Rot. Bonds7

About (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid (PubChem CID 23748618) has the molecular formula C32H25F3INO4 and a molecular weight of 671.45 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid
PubChem CID23748618
Molecular FormulaC32H25F3INO4
Molecular Weight671.45 g/mol
Exact Mass671.08
IUPAC Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid
SMILESO=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C32H25F3INO4/c33-32(34,35)25-10-4-1-8-23(25)18-37-28(21-15-13-20(19-38)14-16-21)31(30(40)41,17-22-7-2-6-12-27(22)36)26-11-5-3-9-24(26)29(37)39/h1-16,28,38H,17-19H2,(H,40,41)/t28-,31-/m0/s1
InChIKeyBRRFDINQEJMWBD-IZEXYCQBSA-N
XLogP6.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.45
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid (CID 23748618) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid is O=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid?
The InChIKey is BRRFDINQEJMWBD-IZEXYCQBSA-N. The full InChI is InChI=1S/C32H25F3INO4/c33-32(34,35)25-10-4-1-8-23(25)18-37-28(21-15-13-20(19-38)14-16-21)31(30(40)41,17-22-7-2-6-12-27(22)36)26-11-5-3-9-24(26)29(37)39/h1-16,28,38H,17-19H2,(H,40,41)/t28-,31-/m0/s1.
What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid?
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid has a molecular weight of 671.45 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 23748618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).