2-[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]-1-phenylethanol

C22H23ClF2N4O2S — CID 164725522

IUPAC2-[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]-1-phenylethanol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC(O)c4ccccc4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H23ClF2N4O2S/c1-13-8-21(20-15(7-19(23)32-20)22(24,25)12-31-21)9-16(26-13)17-10-29(28-27-17)11-18(30)14-5-3-2-4-6-14/h2-7,10,13,16,18,26,30H,8-9,11-12H2,1H3/t13-,16-,18?,21-/m0/s1
InChIKeyLRUAZKLMNCKGFJ-KTMVDNIASA-N
MW480.97 g/mol
LogP4.56
Rot. Bonds4

About 2-[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]-1-phenylethanol

2-[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]-1-phenylethanol (PubChem CID 164725522) has the molecular formula C22H23ClF2N4O2S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[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]-1-phenylethanol.

Molecular Properties

Compound Name2-[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]-1-phenylethanol
PubChem CID164725522
Molecular FormulaC22H23ClF2N4O2S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name2-[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]-1-phenylethanol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC(O)c4ccccc4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H23ClF2N4O2S/c1-13-8-21(20-15(7-19(23)32-20)22(24,25)12-31-21)9-16(26-13)17-10-29(28-27-17)11-18(30)14-5-3-2-4-6-14/h2-7,10,13,16,18,26,30H,8-9,11-12H2,1H3/t13-,16-,18?,21-/m0/s1
InChIKeyLRUAZKLMNCKGFJ-KTMVDNIASA-N
XLogP4.56
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[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]-1-phenylethanol 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 2-[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]-1-phenylethanol?
The IUPAC name of 2-[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]-1-phenylethanol (CID 164725522) is 2-[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]-1-phenylethanol.
What is the SMILES notation for 2-[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]-1-phenylethanol?
The canonical SMILES for 2-[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]-1-phenylethanol is C[C@H]1C[C@@]2(C[C@@H](c3cn(CC(O)c4ccccc4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 2-[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]-1-phenylethanol?
The InChIKey is LRUAZKLMNCKGFJ-KTMVDNIASA-N. The full InChI is InChI=1S/C22H23ClF2N4O2S/c1-13-8-21(20-15(7-19(23)32-20)22(24,25)12-31-21)9-16(26-13)17-10-29(28-27-17)11-18(30)14-5-3-2-4-6-14/h2-7,10,13,16,18,26,30H,8-9,11-12H2,1H3/t13-,16-,18?,21-/m0/s1.
What are the key properties of 2-[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]-1-phenylethanol?
2-[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]-1-phenylethanol has a molecular weight of 480.97 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-1-phenylethanol is sourced from PubChem (CID 164725522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).