1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C25H24F3NO3S — CID 86574500

IUPAC1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(Oc2ccc(CN3CCC4(CC3)OCCc3sccc34)cc2)cc1
InChIInChI=1S/C25H24F3NO3S/c26-25(27,28)32-21-7-5-20(6-8-21)31-19-3-1-18(2-4-19)17-29-13-11-24(12-14-29)22-10-16-33-23(22)9-15-30-24/h1-8,10,16H,9,11-15,17H2
InChIKeyCBTVVTMKEGCJEF-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.50
Rot. Bonds5

About 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 86574500) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID86574500
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(Oc2ccc(CN3CCC4(CC3)OCCc3sccc34)cc2)cc1
InChIInChI=1S/C25H24F3NO3S/c26-25(27,28)32-21-7-5-20(6-8-21)31-19-3-1-18(2-4-19)17-29-13-11-24(12-14-29)22-10-16-33-23(22)9-15-30-24/h1-8,10,16H,9,11-15,17H2
InChIKeyCBTVVTMKEGCJEF-UHFFFAOYSA-N
XLogP6.50
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 86574500) is 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is FC(F)(F)Oc1ccc(Oc2ccc(CN3CCC4(CC3)OCCc3sccc34)cc2)cc1.
What is the InChIKey of 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is CBTVVTMKEGCJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c26-25(27,28)32-21-7-5-20(6-8-21)31-19-3-1-18(2-4-19)17-29-13-11-24(12-14-29)22-10-16-33-23(22)9-15-30-24/h1-8,10,16H,9,11-15,17H2.
What are the key properties of 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 475.53 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 86574500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).