(2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid

C31H25F3N4O4 — CID 126291921

IUPAC(2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid
SMILESCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1
InChIInChI=1S/C31H25F3N4O4/c1-18-15-22(19(2)37(18)24-11-13-25(14-12-24)42-20(3)30(40)41)17-35-38-28(21-7-6-8-23(16-21)31(32,33)34)36-27-10-5-4-9-26(27)29(38)39/h4-17,20H,1-3H3,(H,40,41)/t20-/m1/s1
InChIKeyOFGAVUYBXSXBAM-HXUWFJFHSA-N
MW574.56 g/mol
LogP6.22
Rot. Bonds7

About (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid

(2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid (PubChem CID 126291921) has the molecular formula C31H25F3N4O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid
PubChem CID126291921
Molecular FormulaC31H25F3N4O4
Molecular Weight574.56 g/mol
Exact Mass574.18
IUPAC Name(2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid
SMILESCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1
InChIInChI=1S/C31H25F3N4O4/c1-18-15-22(19(2)37(18)24-11-13-25(14-12-24)42-20(3)30(40)41)17-35-38-28(21-7-6-8-23(16-21)31(32,33)34)36-27-10-5-4-9-26(27)29(38)39/h4-17,20H,1-3H3,(H,40,41)/t20-/m1/s1
InChIKeyOFGAVUYBXSXBAM-HXUWFJFHSA-N
XLogP6.22
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126295516
3-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292274
3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299231
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302094
(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567
(2R)-2-[4-chloro-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126292963
(2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126298756
(2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
CID 126285098
(2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126301687
3-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5190057
(2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
CID 126313789
(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126284784

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid (CID 126291921) is (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid is Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid?
The InChIKey is OFGAVUYBXSXBAM-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H25F3N4O4/c1-18-15-22(19(2)37(18)24-11-13-25(14-12-24)42-20(3)30(40)41)17-35-38-28(21-7-6-8-23(16-21)31(32,33)34)36-27-10-5-4-9-26(27)29(38)39/h4-17,20H,1-3H3,(H,40,41)/t20-/m1/s1.
What are the key properties of (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid?
(2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid has a molecular weight of 574.56 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 126291921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).