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

C26H25ClF3N5O3 — CID 71054779

IUPAC4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESNC(=O)c1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C26H25ClF3N5O3/c27-16-2-4-21-15(9-16)11-25(38-21)5-7-34(8-6-25)19-12-35(13-20(19)36)23-17-10-14(22(31)37)1-3-18(17)32-24(33-23)26(28,29)30/h1-4,9-10,19-20,36H,5-8,11-13H2,(H2,31,37)
InChIKeyPMWOQBHGAZFALL-UHFFFAOYSA-N
MW547.97 g/mol
LogP3.42
Rot. Bonds3

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

4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide (PubChem CID 71054779) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
PubChem CID71054779
Molecular FormulaC26H25ClF3N5O3
Molecular Weight547.97 g/mol
Exact Mass547.16
IUPAC Name4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESNC(=O)c1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C26H25ClF3N5O3/c27-16-2-4-21-15(9-16)11-25(38-21)5-7-34(8-6-25)19-12-35(13-20(19)36)23-17-10-14(22(31)37)1-3-18(17)32-24(33-23)26(28,29)30/h1-4,9-10,19-20,36H,5-8,11-13H2,(H2,31,37)
InChIKeyPMWOQBHGAZFALL-UHFFFAOYSA-N
XLogP3.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide 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-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
The IUPAC name of 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide (CID 71054779) is 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide.
What is the SMILES notation for 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
The canonical SMILES for 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide is NC(=O)c1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1.
What is the InChIKey of 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
The InChIKey is PMWOQBHGAZFALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c27-16-2-4-21-15(9-16)11-25(38-21)5-7-34(8-6-25)19-12-35(13-20(19)36)23-17-10-14(22(31)37)1-3-18(17)32-24(33-23)26(28,29)30/h1-4,9-10,19-20,36H,5-8,11-13H2,(H2,31,37).
What are the key properties of 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide has a molecular weight of 547.97 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide is sourced from PubChem (CID 71054779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).