1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C18H17F3N2O3S — CID 164698866

IUPAC1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCOC21CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)11-1-5-22-15(9-11)23-6-3-17(4-7-23)12-10-14(16(24)25)27-13(12)2-8-26-17/h1,5,9-10H,2-4,6-8H2,(H,24,25)
InChIKeyWEJVEEVMRCLOPW-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.93
Rot. Bonds2

About 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164698866) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164698866
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCOC21CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)11-1-5-22-15(9-11)23-6-3-17(4-7-23)12-10-14(16(24)25)27-13(12)2-8-26-17/h1,5,9-10H,2-4,6-8H2,(H,24,25)
InChIKeyWEJVEEVMRCLOPW-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

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164698866) is 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)CCOC21CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is WEJVEEVMRCLOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)11-1-5-22-15(9-11)23-6-3-17(4-7-23)12-10-14(16(24)25)27-13(12)2-8-26-17/h1,5,9-10H,2-4,6-8H2,(H,24,25).
What are the key properties of 1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
1'-[4-(trifluoromethyl)-2-pyridinyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-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[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164698866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).