4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

C27H24ClF3N4O4 — CID 11284396

IUPAC4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(CO)CC3)c3cc(C(F)(F)F)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C27H24ClF3N4O4/c28-17-2-4-22-18(12-17)20(23(37)5-6-24(38)39)13-35(22)26-32-21-3-1-16(27(29,30)31)11-19(21)25(33-26)34-9-7-15(14-36)8-10-34/h1-4,11-13,15,36H,5-10,14H2,(H,38,39)
InChIKeyYPABZAQKCLORCR-UHFFFAOYSA-N
MW560.96 g/mol
LogP5.50
Rot. Bonds7

About 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11284396) has the molecular formula C27H24ClF3N4O4 and a molecular weight of 560.96 g/mol. Its IUPAC name is 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11284396
Molecular FormulaC27H24ClF3N4O4
Molecular Weight560.96 g/mol
Exact Mass560.14
IUPAC Name4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(CO)CC3)c3cc(C(F)(F)F)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C27H24ClF3N4O4/c28-17-2-4-22-18(12-17)20(23(37)5-6-24(38)39)13-35(22)26-32-21-3-1-16(27(29,30)31)11-19(21)25(33-26)34-9-7-15(14-36)8-10-34/h1-4,11-13,15,36H,5-10,14H2,(H,38,39)
InChIKeyYPABZAQKCLORCR-UHFFFAOYSA-N
XLogP5.50
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11284396) is 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(N3CCC(CO)CC3)c3cc(C(F)(F)F)ccc3n2)c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is YPABZAQKCLORCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O4/c28-17-2-4-22-18(12-17)20(23(37)5-6-24(38)39)13-35(22)26-32-21-3-1-16(27(29,30)31)11-19(21)25(33-26)34-9-7-15(14-36)8-10-34/h1-4,11-13,15,36H,5-10,14H2,(H,38,39).
What are the key properties of 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 560.96 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11284396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).