2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C27H23ClF3NO4 — CID 56598276

IUPAC2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23ClF3NO4/c28-20-9-10-23(36-16-25(34)35)22(15-20)26-21-7-2-1-5-18(21)12-13-32(26)24(33)11-8-17-4-3-6-19(14-17)27(29,30)31/h1-7,9-10,14-15,26H,8,11-13,16H2,(H,34,35)
InChIKeyJWWIKCOBRQICMM-UHFFFAOYSA-N
MW517.93 g/mol
LogP5.93
Rot. Bonds7

About 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 56598276) has the molecular formula C27H23ClF3NO4 and a molecular weight of 517.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID56598276
Molecular FormulaC27H23ClF3NO4
Molecular Weight517.93 g/mol
Exact Mass517.13
IUPAC Name2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23ClF3NO4/c28-20-9-10-23(36-16-25(34)35)22(15-20)26-21-7-2-1-5-18(21)12-13-32(26)24(33)11-8-17-4-3-6-19(14-17)27(29,30)31/h1-7,9-10,14-15,26H,8,11-13,16H2,(H,34,35)
InChIKeyJWWIKCOBRQICMM-UHFFFAOYSA-N
XLogP5.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid with MolForge

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Related Compounds

[4-chloro-2-[[(3S)-4-[(4-fluorophenyl)acetyl]-3-methyl-1-piperazinyl]methyl]phenoxy]-acetic Acid
CID 11633473
[4-Chloro-2-[[(3S)-4-[(4-chlorophenyl)acetyl]-3-methyl-1-piperazinyl]methyl]phenoxy]acetic Acid
CID 51357124
(S)-2-(4-chloro-2-((4-(2-(2-chlorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)phenoxy)acetic acid
CID 11554216
2-(4-chloro-2-(((3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl)methyl)phenoxy)acetic acid
CID 11604412
(S)-2-(4-chloro-2-((4-(2-(3-chlorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)phenoxy)acetic acid
CID 11633804
(S)-2-(4-chloro-2-((3-methyl-4-(2-phenylacetyl)piperazin-1-yl)methyl)phenoxy)acetic acid
CID 11640298
(S)-2-(4-chloro-2-((4-(2-(4-chlorophenyl)-2-methylpropanoyl)-3-methylpiperazin-1-yl)methyl)phenoxy)acetic acid
CID 51357126
(S)-2-(4-chloro-2-(((S)-4-(2-(4-chlorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)phenoxy)propanoic acid
CID 51357127
2-(4-Chloro-2-((4-(2-phenylacetyl)piperazin-1-yl)methyl)phenoxy)acetic acid
CID 51356842
2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 71611700
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 71611837
2-[3-[2-[2-[(2-chlorophenyl)methoxy]acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612597

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 56598276) is 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is JWWIKCOBRQICMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO4/c28-20-9-10-23(36-16-25(34)35)22(15-20)26-21-7-2-1-5-18(21)12-13-32(26)24(33)11-8-17-4-3-6-19(14-17)27(29,30)31/h1-7,9-10,14-15,26H,8,11-13,16H2,(H,34,35).
What are the key properties of 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 517.93 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 56598276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).