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

C28H23ClF3NO4 — CID 66653919

IUPAC2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H23ClF3NO4/c29-17-9-10-24(37-15-25(34)35)22(13-17)26-18-6-2-1-5-16(18)11-12-33(26)27(36)21-14-20(21)19-7-3-4-8-23(19)28(30,31)32/h1-10,13,20-21,26H,11-12,14-15H2,(H,34,35)/t20-,21+,26?/m0/s1
InChIKeyHTSOXHLNPBOYMR-IEDSLXKASA-N
MW529.94 g/mol
LogP6.10
Rot. Bonds6

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

2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653919) has the molecular formula C28H23ClF3NO4 and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66653919
Molecular FormulaC28H23ClF3NO4
Molecular Weight529.94 g/mol
Exact Mass529.13
IUPAC Name2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H23ClF3NO4/c29-17-9-10-24(37-15-25(34)35)22(13-17)26-18-6-2-1-5-16(18)11-12-33(26)27(36)21-14-20(21)19-7-3-4-8-23(19)28(30,31)32/h1-10,13,20-21,26H,11-12,14-15H2,(H,34,35)/t20-,21+,26?/m0/s1
InChIKeyHTSOXHLNPBOYMR-IEDSLXKASA-N
XLogP6.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653919) is 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is HTSOXHLNPBOYMR-IEDSLXKASA-N. The full InChI is InChI=1S/C28H23ClF3NO4/c29-17-9-10-24(37-15-25(34)35)22(13-17)26-18-6-2-1-5-16(18)11-12-33(26)27(36)21-14-20(21)19-7-3-4-8-23(19)28(30,31)32/h1-10,13,20-21,26H,11-12,14-15H2,(H,34,35)/t20-,21+,26?/m0/s1.
What are the key properties of 2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 529.94 g/mol, XLogP of 6.10, 6 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-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).