3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol

C23H32F3N3O4S — CID 169138511

IUPAC3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol
SMILESN/C=C(\C=N\CCCC1(O)COC1)CN1CCC2(CC1)OCCc1c2sc(C(F)(F)F)c1CO
InChIInChI=1S/C23H32F3N3O4S/c24-23(25,26)20-18(13-30)17-2-9-33-22(19(17)34-20)4-7-29(8-5-22)12-16(10-27)11-28-6-1-3-21(31)14-32-15-21/h10-11,30-31H,1-9,12-15,27H2/b16-10+,28-11+
InChIKeyBJESRJSDLWVFFR-OYTONTLMSA-N
MW503.59 g/mol
LogP2.58
Rot. Bonds8

About 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol

3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol (PubChem CID 169138511) has the molecular formula C23H32F3N3O4S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol
PubChem CID169138511
Molecular FormulaC23H32F3N3O4S
Molecular Weight503.59 g/mol
Exact Mass503.21
IUPAC Name3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol
SMILESN/C=C(\C=N\CCCC1(O)COC1)CN1CCC2(CC1)OCCc1c2sc(C(F)(F)F)c1CO
InChIInChI=1S/C23H32F3N3O4S/c24-23(25,26)20-18(13-30)17-2-9-33-22(19(17)34-20)4-7-29(8-5-22)12-16(10-27)11-28-6-1-3-21(31)14-32-15-21/h10-11,30-31H,1-9,12-15,27H2/b16-10+,28-11+
InChIKeyBJESRJSDLWVFFR-OYTONTLMSA-N
XLogP2.58
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol?
The IUPAC name of 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol (CID 169138511) is 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol.
What is the SMILES notation for 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol?
The canonical SMILES for 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol is N/C=C(\C=N\CCCC1(O)COC1)CN1CCC2(CC1)OCCc1c2sc(C(F)(F)F)c1CO.
What is the InChIKey of 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol?
The InChIKey is BJESRJSDLWVFFR-OYTONTLMSA-N. The full InChI is InChI=1S/C23H32F3N3O4S/c24-23(25,26)20-18(13-30)17-2-9-33-22(19(17)34-20)4-7-29(8-5-22)12-16(10-27)11-28-6-1-3-21(31)14-32-15-21/h10-11,30-31H,1-9,12-15,27H2/b16-10+,28-11+.
What are the key properties of 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol?
3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol has a molecular weight of 503.59 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(Z)-3-amino-2-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]prop-2-enylidene]amino]propyl]oxetan-3-ol is sourced from PubChem (CID 169138511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).