2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid

C34H27F3N4O5 — CID 71111675

IUPAC2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4ncc5ccccc5n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C34H27F3N4O5/c1-46-27-15-12-24(28(17-27)34(35,36)37)16-30(42)39-26-13-10-23(11-14-26)33(45)41(20-31(43)44)19-21-6-8-22(9-7-21)32-38-18-25-4-2-3-5-29(25)40-32/h2-15,17-18H,16,19-20H2,1H3,(H,39,42)(H,43,44)
InChIKeyISVHMUUEGQDCKU-UHFFFAOYSA-N
MW628.61 g/mol
LogP6.23
Rot. Bonds10

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid (PubChem CID 71111675) has the molecular formula C34H27F3N4O5 and a molecular weight of 628.61 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid
PubChem CID71111675
Molecular FormulaC34H27F3N4O5
Molecular Weight628.61 g/mol
Exact Mass628.19
IUPAC Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4ncc5ccccc5n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C34H27F3N4O5/c1-46-27-15-12-24(28(17-27)34(35,36)37)16-30(42)39-26-13-10-23(11-14-26)33(45)41(20-31(43)44)19-21-6-8-22(9-7-21)32-38-18-25-4-2-3-5-29(25)40-32/h2-15,17-18H,16,19-20H2,1H3,(H,39,42)(H,43,44)
InChIKeyISVHMUUEGQDCKU-UHFFFAOYSA-N
XLogP6.23
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid (CID 71111675) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4ncc5ccccc5n4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid?
The InChIKey is ISVHMUUEGQDCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O5/c1-46-27-15-12-24(28(17-27)34(35,36)37)16-30(42)39-26-13-10-23(11-14-26)33(45)41(20-31(43)44)19-21-6-8-22(9-7-21)32-38-18-25-4-2-3-5-29(25)40-32/h2-15,17-18H,16,19-20H2,1H3,(H,39,42)(H,43,44).
What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid?
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid has a molecular weight of 628.61 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[(4-quinazolin-2-ylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 71111675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).