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

C18H17F3N2O3S — CID 164691568

IUPAC1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(c3cc(C(F)(F)F)ccn3)CC1)OCC2
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)12-1-5-22-14(10-12)23-6-3-17(4-7-23)15-11(2-8-26-17)9-13(27-15)16(24)25/h1,5,9-10H,2-4,6-8H2,(H,24,25)
InChIKeyPWCDMXYBVZCYEZ-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.93
Rot. Bonds2

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

1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164691568) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164691568
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(c3cc(C(F)(F)F)ccn3)CC1)OCC2
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)12-1-5-22-14(10-12)23-6-3-17(4-7-23)15-11(2-8-26-17)9-13(27-15)16(24)25/h1,5,9-10H,2-4,6-8H2,(H,24,25)
InChIKeyPWCDMXYBVZCYEZ-UHFFFAOYSA-N
XLogP3.93
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164691568) is 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(c3cc(C(F)(F)F)ccn3)CC1)OCC2.
What is the InChIKey of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is PWCDMXYBVZCYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)12-1-5-22-14(10-12)23-6-3-17(4-7-23)15-11(2-8-26-17)9-13(27-15)16(24)25/h1,5,9-10H,2-4,6-8H2,(H,24,25).
What are the key properties of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164691568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).