(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C18H18ClF3N2OS — CID 164725721

About (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725721) has the molecular formula C18H18ClF3N2OS and a molecular weight of 402.87 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 164725721
• Molecular Formula: C18H18ClF3N2OS
• Molecular Weight: 402.87 g/mol
• Exact Mass: 402.08
• IUPAC Name: (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: C[C@H]1C[C@@]2(C[C@@H](c3ccc(C(F)(F)F)nc3)N1)OCCc1cc(Cl)sc12
• InChI: InChI=1S/C18H18ClF3N2OS/c1-10-7-17(16-11(4-5-25-17)6-15(19)26-16)8-13(24-10)12-2-3-14(23-9-12)18(20,21)22/h2-3,6,9-10,13,24H,4-5,7-8H2,1H3/t10-,13-,17-/m0/s1
• InChIKey: KCACJNOXKFAXBY-SVKFGRERSA-N
• XLogP: 5.10
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.87
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725721) is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3ccc(C(F)(F)F)nc3)N1)OCCc1cc(Cl)sc12.

What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The InChIKey is KCACJNOXKFAXBY-SVKFGRERSA-N. The full InChI is InChI=1S/C18H18ClF3N2OS/c1-10-7-17(16-11(4-5-25-17)6-15(19)26-16)8-13(24-10)12-2-3-14(23-9-12)18(20,21)22/h2-3,6,9-10,13,24H,4-5,7-8H2,1H3/t10-,13-,17-/m0/s1.

What are the key properties of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 402.87 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).