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

C33H28ClF7N2O3 — CID 143002190

IUPACmethyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)n1c(C(F)(F)F)nc2ccc(C3CCC(C)(C(F)(F)F)CC3)cc2c1=O
InChIInChI=1S/C33H28ClF7N2O3/c1-31(33(39,40)41)13-11-20(12-14-31)21-8-10-26-23(16-21)28(44)43(30(42-26)32(36,37)38)27(29(45)46-2)15-18-3-5-19(6-4-18)22-7-9-25(35)24(34)17-22/h3-10,16-17,20,27H,11-15H2,1-2H3/t20?,27-,31?/m1/s1
InChIKeyVFRSTLCGYVAXBP-CJGLCPHRSA-N
MW669.04 g/mol
LogP9.06
Rot. Bonds6

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

methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate (PubChem CID 143002190) has the molecular formula C33H28ClF7N2O3 and a molecular weight of 669.04 g/mol. Its IUPAC name is methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate
PubChem CID143002190
Molecular FormulaC33H28ClF7N2O3
Molecular Weight669.04 g/mol
Exact Mass668.17
IUPAC Namemethyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)n1c(C(F)(F)F)nc2ccc(C3CCC(C)(C(F)(F)F)CC3)cc2c1=O
InChIInChI=1S/C33H28ClF7N2O3/c1-31(33(39,40)41)13-11-20(12-14-31)21-8-10-26-23(16-21)28(44)43(30(42-26)32(36,37)38)27(29(45)46-2)15-18-3-5-19(6-4-18)22-7-9-25(35)24(34)17-22/h3-10,16-17,20,27H,11-15H2,1-2H3/t20?,27-,31?/m1/s1
InChIKeyVFRSTLCGYVAXBP-CJGLCPHRSA-N
XLogP9.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.04
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate?
The IUPAC name of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate (CID 143002190) is methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate is COC(=O)[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)n1c(C(F)(F)F)nc2ccc(C3CCC(C)(C(F)(F)F)CC3)cc2c1=O.
What is the InChIKey of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate?
The InChIKey is VFRSTLCGYVAXBP-CJGLCPHRSA-N. The full InChI is InChI=1S/C33H28ClF7N2O3/c1-31(33(39,40)41)13-11-20(12-14-31)21-8-10-26-23(16-21)28(44)43(30(42-26)32(36,37)38)27(29(45)46-2)15-18-3-5-19(6-4-18)22-7-9-25(35)24(34)17-22/h3-10,16-17,20,27H,11-15H2,1-2H3/t20?,27-,31?/m1/s1.
What are the key properties of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate?
methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate has a molecular weight of 669.04 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate is sourced from PubChem (CID 143002190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).