N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N2O5 — CID 118744271

IUPACN,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)OC(C(=O)N(C)C)c2ccccc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3.C2HF3O2/c1-15-8-9-16(25-15)14-23-12-10-21(11-13-23)18-7-5-4-6-17(18)19(26-21)20(24)22(2)3;3-2(4,5)1(6)7/h4-9,19H,10-14H2,1-3H3;(H,6,7)
InChIKeyWGIQZQPTANPHKU-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.87
Rot. Bonds3

About N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744271) has the molecular formula C23H27F3N2O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744271
Molecular FormulaC23H27F3N2O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC NameN,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)OC(C(=O)N(C)C)c2ccccc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O3.C2HF3O2/c1-15-8-9-16(25-15)14-23-12-10-21(11-13-23)18-7-5-4-6-17(18)19(26-21)20(24)22(2)3;3-2(4,5)1(6)7/h4-9,19H,10-14H2,1-3H3;(H,6,7)
InChIKeyWGIQZQPTANPHKU-UHFFFAOYSA-N
XLogP3.87
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid (CID 118744271) is N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)OC(C(=O)N(C)C)c2ccccc23)o1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WGIQZQPTANPHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C2HF3O2/c1-15-8-9-16(25-15)14-23-12-10-21(11-13-23)18-7-5-4-6-17(18)19(26-21)20(24)22(2)3;3-2(4,5)1(6)7/h4-9,19H,10-14H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).