(5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C25H32FN3O3S — CID 66930698

About (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930698) has the molecular formula C25H32FN3O3S and a molecular weight of 473.61 g/mol. Its IUPAC name is (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

• Compound Name: (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
• PubChem CID: 66930698
• Molecular Formula: C25H32FN3O3S
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.21
• IUPAC Name: (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
• SMILES: C[C@H]1C[C@]2(CCN1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1
• InChI: InChI=1S/C25H32FN3O3S/c1-19-16-25(18-27-33(30,31)29(25)22-8-5-7-21(26)15-22)12-13-28(19)17-20-6-4-11-24(14-20)32-23-9-2-3-10-23/h4-8,11,14-15,19,23,27H,2-3,9-10,12-13,16-18H2,1H3/t19-,25+/m0/s1
• InChIKey: FHKOQJIBPGTNPG-UQBPGWFLSA-N
• XLogP: 4.22
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

The IUPAC name of (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930698) is (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

What is the SMILES notation for (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

The canonical SMILES for (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is C[C@H]1C[C@]2(CCN1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1.

What is the InChIKey of (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

The InChIKey is FHKOQJIBPGTNPG-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H32FN3O3S/c1-19-16-25(18-27-33(30,31)29(25)22-8-5-7-21(26)15-22)12-13-28(19)17-20-6-4-11-24(14-20)32-23-9-2-3-10-23/h4-8,11,14-15,19,23,27H,2-3,9-10,12-13,16-18H2,1H3/t19-,25+/m0/s1.

What are the key properties of (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

(5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 473.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).