(3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid

C25H21F3N2O4 — CID 44591630

IUPAC(3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C25H21F3N2O4/c1-2-13-30-22(21(24(32)33)18-5-3-4-6-19(18)23(30)31)15-7-10-17(11-8-15)34-20-12-9-16(14-29-20)25(26,27)28/h3-12,14,21-22H,2,13H2,1H3,(H,32,33)/t21-,22+/m1/s1
InChIKeyCERIWOVVBPGJLM-YADHBBJMSA-N
MW470.45 g/mol
LogP5.67
Rot. Bonds6

About (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591630) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591630
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name(3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C25H21F3N2O4/c1-2-13-30-22(21(24(32)33)18-5-3-4-6-19(18)23(30)31)15-7-10-17(11-8-15)34-20-12-9-16(14-29-20)25(26,27)28/h3-12,14,21-22H,2,13H2,1H3,(H,32,33)/t21-,22+/m1/s1
InChIKeyCERIWOVVBPGJLM-YADHBBJMSA-N
XLogP5.67
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591630) is (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is CERIWOVVBPGJLM-YADHBBJMSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-2-13-30-22(21(24(32)33)18-5-3-4-6-19(18)23(30)31)15-7-10-17(11-8-15)34-20-12-9-16(14-29-20)25(26,27)28/h3-12,14,21-22H,2,13H2,1H3,(H,32,33)/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 470.45 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-oxo-2-propyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).