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

C17H16F3N3O3S — CID 164689447

IUPAC1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(c3nccc(C(F)(F)F)n3)CC1)OCC2
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)12-1-5-21-15(22-12)23-6-3-16(4-7-23)13-10(2-8-26-16)9-11(27-13)14(24)25/h1,5,9H,2-4,6-8H2,(H,24,25)
InChIKeyGAPBQGNAMHSQNG-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.32
Rot. Bonds2

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

1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164689447) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164689447
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(c3nccc(C(F)(F)F)n3)CC1)OCC2
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)12-1-5-21-15(22-12)23-6-3-16(4-7-23)13-10(2-8-26-16)9-11(27-13)14(24)25/h1,5,9H,2-4,6-8H2,(H,24,25)
InChIKeyGAPBQGNAMHSQNG-UHFFFAOYSA-N
XLogP3.32
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164689447) is 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(c3nccc(C(F)(F)F)n3)CC1)OCC2.
What is the InChIKey of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is GAPBQGNAMHSQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c18-17(19,20)12-1-5-21-15(22-12)23-6-3-16(4-7-23)13-10(2-8-26-16)9-11(27-13)14(24)25/h1,5,9H,2-4,6-8H2,(H,24,25).
What are the key properties of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 399.39 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164689447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).