2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C26H23ClF3NO4 — CID 66603950

IUPAC2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H23ClF3NO4/c27-23-9-6-18(13-24(32)33)12-22(23)21-8-7-20(26(28,29)30)14-19(21)15-31-11-10-25(34)35-16-17-4-2-1-3-5-17/h1-9,12,14,31H,10-11,13,15-16H2,(H,32,33)
InChIKeyVXZHCHOPKVQVEE-UHFFFAOYSA-N
MW505.92 g/mol
LogP5.88
Rot. Bonds10

About 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 66603950) has the molecular formula C26H23ClF3NO4 and a molecular weight of 505.92 g/mol. Its IUPAC name is 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID66603950
Molecular FormulaC26H23ClF3NO4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC Name2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H23ClF3NO4/c27-23-9-6-18(13-24(32)33)12-22(23)21-8-7-20(26(28,29)30)14-19(21)15-31-11-10-25(34)35-16-17-4-2-1-3-5-17/h1-9,12,14,31H,10-11,13,15-16H2,(H,32,33)
InChIKeyVXZHCHOPKVQVEE-UHFFFAOYSA-N
XLogP5.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 66603950) is 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is VXZHCHOPKVQVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO4/c27-23-9-6-18(13-24(32)33)12-22(23)21-8-7-20(26(28,29)30)14-19(21)15-31-11-10-25(34)35-16-17-4-2-1-3-5-17/h1-9,12,14,31H,10-11,13,15-16H2,(H,32,33).
What are the key properties of 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 505.92 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 66603950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).