4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid

C26H24ClF3N4O4 — CID 25097553

IUPAC4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(F)(F)F)nc(N3CC(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)[C@H](O)C3)c2c1
InChIInChI=1S/C26H24ClF3N4O4/c27-16-2-4-21-15(9-16)11-25(38-21)5-7-33(8-6-25)19-12-34(13-20(19)35)22-17-10-14(23(36)37)1-3-18(17)31-24(32-22)26(28,29)30/h1-4,9-10,19-20,35H,5-8,11-13H2,(H,36,37)/t19?,20-/m1/s1
InChIKeyHFICQUXYVFWORM-GFOWMXPYSA-N
MW548.95 g/mol
LogP4.02
Rot. Bonds3

About 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid

4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid (PubChem CID 25097553) has the molecular formula C26H24ClF3N4O4 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
PubChem CID25097553
Molecular FormulaC26H24ClF3N4O4
Molecular Weight548.95 g/mol
Exact Mass548.14
IUPAC Name4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(F)(F)F)nc(N3CC(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)[C@H](O)C3)c2c1
InChIInChI=1S/C26H24ClF3N4O4/c27-16-2-4-21-15(9-16)11-25(38-21)5-7-33(8-6-25)19-12-34(13-20(19)35)22-17-10-14(23(36)37)1-3-18(17)31-24(32-22)26(28,29)30/h1-4,9-10,19-20,35H,5-8,11-13H2,(H,36,37)/t19?,20-/m1/s1
InChIKeyHFICQUXYVFWORM-GFOWMXPYSA-N
XLogP4.02
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
The IUPAC name of 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid (CID 25097553) is 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid.
What is the SMILES notation for 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
The canonical SMILES for 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid is O=C(O)c1ccc2nc(C(F)(F)F)nc(N3CC(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)[C@H](O)C3)c2c1.
What is the InChIKey of 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
The InChIKey is HFICQUXYVFWORM-GFOWMXPYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4/c27-16-2-4-21-15(9-16)11-25(38-21)5-7-33(8-6-25)19-12-34(13-20(19)35)22-17-10-14(23(36)37)1-3-18(17)31-24(32-22)26(28,29)30/h1-4,9-10,19-20,35H,5-8,11-13H2,(H,36,37)/t19?,20-/m1/s1.
What are the key properties of 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid has a molecular weight of 548.95 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid is sourced from PubChem (CID 25097553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).