2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

C22H29F3N2O4 — CID 118742334

IUPAC2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CC2(CCN(CC3CC3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-21-19(23)12-16-13-20(24-18-5-3-2-4-17(16)18)8-10-22(11-9-20)14-15-6-7-15;3-2(4,5)1(6)7/h2-5,15-16H,6-14H2,1H3,(H,21,23);(H,6,7)
InChIKeyWJXYNGPCTURAHI-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.57
Rot. Bonds4

About 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118742334) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118742334
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CC2(CCN(CC3CC3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-21-19(23)12-16-13-20(24-18-5-3-2-4-17(16)18)8-10-22(11-9-20)14-15-6-7-15;3-2(4,5)1(6)7/h2-5,15-16H,6-14H2,1H3,(H,21,23);(H,6,7)
InChIKeyWJXYNGPCTURAHI-UHFFFAOYSA-N
XLogP3.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 118742334) is 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)CC1CC2(CCN(CC3CC3)CC2)Oc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WJXYNGPCTURAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c1-21-19(23)12-16-13-20(24-18-5-3-2-4-17(16)18)8-10-22(11-9-20)14-15-6-7-15;3-2(4,5)1(6)7/h2-5,15-16H,6-14H2,1H3,(H,21,23);(H,6,7).
What are the key properties of 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).