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

C20H22F3N3O2S — CID 126702358

IUPAC5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
SMILESCC1Cc2cc(C=O)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1
InChIInChI=1S/C20H22F3N3O2S/c1-12-7-14-8-16(11-27)29-17(14)19(28-12)3-5-26(6-4-19)13(2)15-9-24-18(25-10-15)20(21,22)23/h8-13H,3-7H2,1-2H3
InChIKeyOUBQGDKQOCTCQP-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.38
Rot. Bonds3

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

5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (PubChem CID 126702358) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
PubChem CID126702358
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
SMILESCC1Cc2cc(C=O)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1
InChIInChI=1S/C20H22F3N3O2S/c1-12-7-14-8-16(11-27)29-17(14)19(28-12)3-5-26(6-4-19)13(2)15-9-24-18(25-10-15)20(21,22)23/h8-13H,3-7H2,1-2H3
InChIKeyOUBQGDKQOCTCQP-UHFFFAOYSA-N
XLogP4.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.38
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 5-methyl-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 5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (CID 126702358) is 5-methyl-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 5-methyl-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 5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde is CC1Cc2cc(C=O)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1.
What is the InChIKey of 5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
The InChIKey is OUBQGDKQOCTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-12-7-14-8-16(11-27)29-17(14)19(28-12)3-5-26(6-4-19)13(2)15-9-24-18(25-10-15)20(21,22)23/h8-13H,3-7H2,1-2H3.
What are the key properties of 5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
5-methyl-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 425.48 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-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 126702358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).