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

C27H26ClF3N4O4 — CID 71054777

IUPACmethyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C27H26ClF3N4O4/c1-38-24(37)15-2-4-19-18(11-15)23(33-25(32-19)27(29,30)31)35-13-20(21(36)14-35)34-8-6-26(7-9-34)12-16-10-17(28)3-5-22(16)39-26/h2-5,10-11,20-21,36H,6-9,12-14H2,1H3
InChIKeyHQGWDIUSXQNZRN-UHFFFAOYSA-N
MW562.98 g/mol
LogP4.11
Rot. Bonds3

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

methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 71054777) has the molecular formula C27H26ClF3N4O4 and a molecular weight of 562.98 g/mol. Its IUPAC name is methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID71054777
Molecular FormulaC27H26ClF3N4O4
Molecular Weight562.98 g/mol
Exact Mass562.16
IUPAC Namemethyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C27H26ClF3N4O4/c1-38-24(37)15-2-4-19-18(11-15)23(33-25(32-19)27(29,30)31)35-13-20(21(36)14-35)34-8-6-26(7-9-34)12-16-10-17(28)3-5-22(16)39-26/h2-5,10-11,20-21,36H,6-9,12-14H2,1H3
InChIKeyHQGWDIUSXQNZRN-UHFFFAOYSA-N
XLogP4.11
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.98
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The IUPAC name of methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 71054777) is methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.
What is the SMILES notation for methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The canonical SMILES for methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is COC(=O)c1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1.
What is the InChIKey of methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is HQGWDIUSXQNZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4/c1-38-24(37)15-2-4-19-18(11-15)23(33-25(32-19)27(29,30)31)35-13-20(21(36)14-35)34-8-6-26(7-9-34)12-16-10-17(28)3-5-22(16)39-26/h2-5,10-11,20-21,36H,6-9,12-14H2,1H3.
What are the key properties of methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 562.98 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 71054777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).