methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate

C32H20ClF7N2O3 — CID 87878367

IUPACmethyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1Cl)n1c(C(F)(F)F)nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C32H20ClF7N2O3/c1-45-29(44)27(16-21-3-2-20(15-25(21)33)18-6-11-23(34)12-7-18)42-28(43)24-14-19(8-13-26(24)41-30(42)32(38,39)40)17-4-9-22(10-5-17)31(35,36)37/h2-15,27H,16H2,1H3/t27-/m1/s1
InChIKeyOQOLILDXCMDTCN-HHHXNRCGSA-N
MW648.96 g/mol
LogP8.52
Rot. Bonds6

About methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate

methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate (PubChem CID 87878367) has the molecular formula C32H20ClF7N2O3 and a molecular weight of 648.96 g/mol. Its IUPAC name is methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate
PubChem CID87878367
Molecular FormulaC32H20ClF7N2O3
Molecular Weight648.96 g/mol
Exact Mass648.11
IUPAC Namemethyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1Cl)n1c(C(F)(F)F)nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C32H20ClF7N2O3/c1-45-29(44)27(16-21-3-2-20(15-25(21)33)18-6-11-23(34)12-7-18)42-28(43)24-14-19(8-13-26(24)41-30(42)32(38,39)40)17-4-9-22(10-5-17)31(35,36)37/h2-15,27H,16H2,1H3/t27-/m1/s1
InChIKeyOQOLILDXCMDTCN-HHHXNRCGSA-N
XLogP8.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.96
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate?
The IUPAC name of methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate (CID 87878367) is methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate is COC(=O)[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1Cl)n1c(C(F)(F)F)nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1=O.
What is the InChIKey of methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate?
The InChIKey is OQOLILDXCMDTCN-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H20ClF7N2O3/c1-45-29(44)27(16-21-3-2-20(15-25(21)33)18-6-11-23(34)12-7-18)42-28(43)24-14-19(8-13-26(24)41-30(42)32(38,39)40)17-4-9-22(10-5-17)31(35,36)37/h2-15,27H,16H2,1H3/t27-/m1/s1.
What are the key properties of methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate?
methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate has a molecular weight of 648.96 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate is sourced from PubChem (CID 87878367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).