2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid

C25H21ClF3NO3 — CID 66607380

IUPAC2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)c1ccccc1
InChIInChI=1S/C25H21ClF3NO3/c1-2-30(24(33)17-6-4-3-5-7-17)15-19-13-20(25(27,28)29)8-9-22(19)18-10-16(12-23(31)32)11-21(26)14-18/h3-11,13-14H,2,12,15H2,1H3,(H,31,32)
InChIKeyPDIWOJDMNATLFS-UHFFFAOYSA-N
MW475.89 g/mol
LogP6.32
Rot. Bonds7

About 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid

2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid (PubChem CID 66607380) has the molecular formula C25H21ClF3NO3 and a molecular weight of 475.89 g/mol. Its IUPAC name is 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid
PubChem CID66607380
Molecular FormulaC25H21ClF3NO3
Molecular Weight475.89 g/mol
Exact Mass475.12
IUPAC Name2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)c1ccccc1
InChIInChI=1S/C25H21ClF3NO3/c1-2-30(24(33)17-6-4-3-5-7-17)15-19-13-20(25(27,28)29)8-9-22(19)18-10-16(12-23(31)32)11-21(26)14-18/h3-11,13-14H,2,12,15H2,1H3,(H,31,32)
InChIKeyPDIWOJDMNATLFS-UHFFFAOYSA-N
XLogP6.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid (CID 66607380) is 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)c1ccccc1.
What is the InChIKey of 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid?
The InChIKey is PDIWOJDMNATLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO3/c1-2-30(24(33)17-6-4-3-5-7-17)15-19-13-20(25(27,28)29)8-9-22(19)18-10-16(12-23(31)32)11-21(26)14-18/h3-11,13-14H,2,12,15H2,1H3,(H,31,32).
What are the key properties of 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid?
2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid has a molecular weight of 475.89 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-chlorophenyl]acetic acid is sourced from PubChem (CID 66607380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).