3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol

C21H21ClF2N4O2S — CID 164725635

IUPAC3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cccc(O)c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C21H21ClF2N4O2S/c1-12-7-20(19-15(6-18(22)31-19)21(23,24)11-30-20)8-16(25-12)17-10-28(27-26-17)9-13-3-2-4-14(29)5-13/h2-6,10,12,16,25,29H,7-9,11H2,1H3/t12-,16-,20-/m0/s1
InChIKeyYBBGPZCCIIENMY-APXLUKDGSA-N
MW466.94 g/mol
LogP4.58
Rot. Bonds3

About 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol

3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol (PubChem CID 164725635) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol
PubChem CID164725635
Molecular FormulaC21H21ClF2N4O2S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cccc(O)c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C21H21ClF2N4O2S/c1-12-7-20(19-15(6-18(22)31-19)21(23,24)11-30-20)8-16(25-12)17-10-28(27-26-17)9-13-3-2-4-14(29)5-13/h2-6,10,12,16,25,29H,7-9,11H2,1H3/t12-,16-,20-/m0/s1
InChIKeyYBBGPZCCIIENMY-APXLUKDGSA-N
XLogP4.58
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol (CID 164725635) is 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol is C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cccc(O)c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol?
The InChIKey is YBBGPZCCIIENMY-APXLUKDGSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-12-7-20(19-15(6-18(22)31-19)21(23,24)11-30-20)8-16(25-12)17-10-28(27-26-17)9-13-3-2-4-14(29)5-13/h2-6,10,12,16,25,29H,7-9,11H2,1H3/t12-,16-,20-/m0/s1.
What are the key properties of 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol?
3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol has a molecular weight of 466.94 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenol is sourced from PubChem (CID 164725635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).