4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol

C26H26ClF3N4O3 — CID 71054775

IUPAC4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
SMILESCOc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C26H26ClF3N4O3/c1-36-17-3-4-19-18(11-17)23(32-24(31-19)26(28,29)30)34-13-20(21(35)14-34)33-8-6-25(7-9-33)12-15-10-16(27)2-5-22(15)37-25/h2-5,10-11,20-21,35H,6-9,12-14H2,1H3
InChIKeyHYQXPPOJLJEBTA-UHFFFAOYSA-N
MW534.97 g/mol
LogP4.33
Rot. Bonds3

About 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol

4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol (PubChem CID 71054775) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
PubChem CID71054775
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Name4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
SMILESCOc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C26H26ClF3N4O3/c1-36-17-3-4-19-18(11-17)23(32-24(31-19)26(28,29)30)34-13-20(21(35)14-34)33-8-6-25(7-9-33)12-15-10-16(27)2-5-22(15)37-25/h2-5,10-11,20-21,35H,6-9,12-14H2,1H3
InChIKeyHYQXPPOJLJEBTA-UHFFFAOYSA-N
XLogP4.33
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol (CID 71054775) is 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol is COc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1.
What is the InChIKey of 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The InChIKey is HYQXPPOJLJEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-36-17-3-4-19-18(11-17)23(32-24(31-19)26(28,29)30)34-13-20(21(35)14-34)33-8-6-25(7-9-33)12-15-10-16(27)2-5-22(15)37-25/h2-5,10-11,20-21,35H,6-9,12-14H2,1H3.
What are the key properties of 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol has a molecular weight of 534.97 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 71054775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).