1-[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]-3-(3-methylphenoxy)propan-2-ol

C24H27ClF2N4O3S — CID 164725498

About 1-[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]-3-(3-methylphenoxy)propan-2-ol

1-[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]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 164725498) has the molecular formula C24H27ClF2N4O3S and a molecular weight of 525.02 g/mol. Its IUPAC name is 1-[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]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[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]-3-(3-methylphenoxy)propan-2-ol
• PubChem CID: 164725498
• Molecular Formula: C24H27ClF2N4O3S
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.15
• IUPAC Name: 1-[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]-3-(3-methylphenoxy)propan-2-ol
• SMILES: Cc1cccc(OCC(O)Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)c1
• InChI: InChI=1S/C24H27ClF2N4O3S/c1-14-4-3-5-17(6-14)33-12-16(32)10-31-11-20(29-30-31)19-9-23(8-15(2)28-19)22-18(7-21(25)35-22)24(26,27)13-34-23/h3-7,11,15-16,19,28,32H,8-10,12-13H2,1-2H3/t15-,16?,19-,23-/m0/s1
• InChIKey: XJOCDSMMPFIFLQ-MPULJUQRSA-N
• XLogP: 4.57
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(3-methylphenoxy)propan-2-ol?

The IUPAC name of 1-[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]-3-(3-methylphenoxy)propan-2-ol (CID 164725498) is 1-[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]-3-(3-methylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[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]-3-(3-methylphenoxy)propan-2-ol?

The canonical SMILES for 1-[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]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OCC(O)Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)c1.

What is the InChIKey of 1-[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]-3-(3-methylphenoxy)propan-2-ol?

The InChIKey is XJOCDSMMPFIFLQ-MPULJUQRSA-N. The full InChI is InChI=1S/C24H27ClF2N4O3S/c1-14-4-3-5-17(6-14)33-12-16(32)10-31-11-20(29-30-31)19-9-23(8-15(2)28-19)22-18(7-21(25)35-22)24(26,27)13-34-23/h3-7,11,15-16,19,28,32H,8-10,12-13H2,1-2H3/t15-,16?,19-,23-/m0/s1.

What are the key properties of 1-[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]-3-(3-methylphenoxy)propan-2-ol?

1-[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]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 525.02 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 164725498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).