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

C25H24ClF3N4O2 — CID 71054774

IUPAC4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
SMILESOC1CN(c2nc(C(F)(F)F)nc3ccccc23)CC1N1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H24ClF3N4O2/c26-16-5-6-21-15(11-16)12-24(35-21)7-9-32(10-8-24)19-13-33(14-20(19)34)22-17-3-1-2-4-18(17)30-23(31-22)25(27,28)29/h1-6,11,19-20,34H,7-10,12-14H2
InChIKeyOXZRGQWWSOGKHE-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.32
Rot. Bonds2

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

4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol (PubChem CID 71054774) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
PubChem CID71054774
Molecular FormulaC25H24ClF3N4O2
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC Name4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
SMILESOC1CN(c2nc(C(F)(F)F)nc3ccccc23)CC1N1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H24ClF3N4O2/c26-16-5-6-21-15(11-16)12-24(35-21)7-9-32(10-8-24)19-13-33(14-20(19)34)22-17-3-1-2-4-18(17)30-23(31-22)25(27,28)29/h1-6,11,19-20,34H,7-10,12-14H2
InChIKeyOXZRGQWWSOGKHE-UHFFFAOYSA-N
XLogP4.32
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol (CID 71054774) is 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[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-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol is OC1CN(c2nc(C(F)(F)F)nc3ccccc23)CC1N1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
The InChIKey is OXZRGQWWSOGKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2/c26-16-5-6-21-15(11-16)12-24(35-21)7-9-32(10-8-24)19-13-33(14-20(19)34)22-17-3-1-2-4-18(17)30-23(31-22)25(27,28)29/h1-6,11,19-20,34H,7-10,12-14H2.
What are the key properties of 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol?
4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol has a molecular weight of 504.94 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 71054774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).