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

C27H27ClF3N5O4 — CID 71054778

IUPACmethyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C27H27ClF3N5O4/c1-39-25(38)32-17-3-4-19-18(11-17)23(34-24(33-19)27(29,30)31)36-13-20(21(37)14-36)35-8-6-26(7-9-35)12-15-10-16(28)2-5-22(15)40-26/h2-5,10-11,20-21,37H,6-9,12-14H2,1H3,(H,32,38)
InChIKeyCZNIPGVVPRJSAU-UHFFFAOYSA-N
MW577.99 g/mol
LogP4.50
Rot. Bonds3

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

methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate (PubChem CID 71054778) has the molecular formula C27H27ClF3N5O4 and a molecular weight of 577.99 g/mol. Its IUPAC name is methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
PubChem CID71054778
Molecular FormulaC27H27ClF3N5O4
Molecular Weight577.99 g/mol
Exact Mass577.17
IUPAC Namemethyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1
InChIInChI=1S/C27H27ClF3N5O4/c1-39-25(38)32-17-3-4-19-18(11-17)23(34-24(33-19)27(29,30)31)36-13-20(21(37)14-36)35-8-6-26(7-9-35)12-15-10-16(28)2-5-22(15)40-26/h2-5,10-11,20-21,37H,6-9,12-14H2,1H3,(H,32,38)
InChIKeyCZNIPGVVPRJSAU-UHFFFAOYSA-N
XLogP4.50
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.99
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
The IUPAC name of methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate (CID 71054778) is methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate is COC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1.
What is the InChIKey of methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
The InChIKey is CZNIPGVVPRJSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4/c1-39-25(38)32-17-3-4-19-18(11-17)23(34-24(33-19)27(29,30)31)36-13-20(21(37)14-36)35-8-6-26(7-9-35)12-15-10-16(28)2-5-22(15)40-26/h2-5,10-11,20-21,37H,6-9,12-14H2,1H3,(H,32,38).
What are the key properties of methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate has a molecular weight of 577.99 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate is sourced from PubChem (CID 71054778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).