2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid

C26H21F4NO5 — CID 126597323

IUPAC2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(F)(F)F)c(-c2ccc(F)c3c2CN(OC(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C26H21F4NO5/c27-23-9-7-18(20-12-17(13-24(32)33)6-8-22(20)26(28,29)30)21-14-31(11-10-19(21)23)36-25(34)35-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,32,33)
InChIKeyCSVFBNYLOWOJMR-UHFFFAOYSA-N
MW503.45 g/mol
LogP5.77
Rot. Bonds6

About 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid

2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 126597323) has the molecular formula C26H21F4NO5 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID126597323
Molecular FormulaC26H21F4NO5
Molecular Weight503.45 g/mol
Exact Mass503.14
IUPAC Name2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(F)(F)F)c(-c2ccc(F)c3c2CN(OC(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C26H21F4NO5/c27-23-9-7-18(20-12-17(13-24(32)33)6-8-22(20)26(28,29)30)21-14-31(11-10-19(21)23)36-25(34)35-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,32,33)
InChIKeyCSVFBNYLOWOJMR-UHFFFAOYSA-N
XLogP5.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid (CID 126597323) is 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1ccc(C(F)(F)F)c(-c2ccc(F)c3c2CN(OC(=O)OCc2ccccc2)CC3)c1.
What is the InChIKey of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CSVFBNYLOWOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO5/c27-23-9-7-18(20-12-17(13-24(32)33)6-8-22(20)26(28,29)30)21-14-31(11-10-19(21)23)36-25(34)35-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,32,33).
What are the key properties of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 503.45 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 126597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).