1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde

C19H20F3N3O2S — CID 126701727

IUPAC1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
SMILESCC(c1cnc(C(F)(F)F)nc1)N1CCC2(CC1)OCCc1cc(C=O)sc12
InChIInChI=1S/C19H20F3N3O2S/c1-12(14-9-23-17(24-10-14)19(20,21)22)25-5-3-18(4-6-25)16-13(2-7-27-18)8-15(11-26)28-16/h8-12H,2-7H2,1H3
InChIKeyMVCXMPUHDVAMQL-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.99
Rot. Bonds3

About 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde

1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (PubChem CID 126701727) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde.

Molecular Properties

Compound Name1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
PubChem CID126701727
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
SMILESCC(c1cnc(C(F)(F)F)nc1)N1CCC2(CC1)OCCc1cc(C=O)sc12
InChIInChI=1S/C19H20F3N3O2S/c1-12(14-9-23-17(24-10-14)19(20,21)22)25-5-3-18(4-6-25)16-13(2-7-27-18)8-15(11-26)28-16/h8-12H,2-7H2,1H3
InChIKeyMVCXMPUHDVAMQL-UHFFFAOYSA-N
XLogP3.99
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
The IUPAC name of 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (CID 126701727) is 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde.
What is the SMILES notation for 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
The canonical SMILES for 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde is CC(c1cnc(C(F)(F)F)nc1)N1CCC2(CC1)OCCc1cc(C=O)sc12.
What is the InChIKey of 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
The InChIKey is MVCXMPUHDVAMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-12(14-9-23-17(24-10-14)19(20,21)22)25-5-3-18(4-6-25)16-13(2-7-27-18)8-15(11-26)28-16/h8-12H,2-7H2,1H3.
What are the key properties of 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde has a molecular weight of 411.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde is sourced from PubChem (CID 126701727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).