2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C25H20ClF3N2O5 — CID 118387414

IUPAC2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H20ClF3N2O5/c26-16-5-7-20(36-14-23(33)34)19(11-16)24-18-4-2-1-3-15(18)9-10-31(24)22(32)13-35-17-6-8-21(30-12-17)25(27,28)29/h1-8,11-12,24H,9-10,13-14H2,(H,33,34)
InChIKeyTWKPXXPPFVLPCE-UHFFFAOYSA-N
MW520.89 g/mol
LogP4.77
Rot. Bonds7

About 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387414) has the molecular formula C25H20ClF3N2O5 and a molecular weight of 520.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387414
Molecular FormulaC25H20ClF3N2O5
Molecular Weight520.89 g/mol
Exact Mass520.10
IUPAC Name2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H20ClF3N2O5/c26-16-5-7-20(36-14-23(33)34)19(11-16)24-18-4-2-1-3-15(18)9-10-31(24)22(32)13-35-17-6-8-21(30-12-17)25(27,28)29/h1-8,11-12,24H,9-10,13-14H2,(H,33,34)
InChIKeyTWKPXXPPFVLPCE-UHFFFAOYSA-N
XLogP4.77
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387414) is 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)COc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is TWKPXXPPFVLPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O5/c26-16-5-7-20(36-14-23(33)34)19(11-16)24-18-4-2-1-3-15(18)9-10-31(24)22(32)13-35-17-6-8-21(30-12-17)25(27,28)29/h1-8,11-12,24H,9-10,13-14H2,(H,33,34).
What are the key properties of 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 520.89 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).