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

C25H34FN3O3S — CID 66930779

IUPAC(5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCN1C[C@]2(CCN(Cc3cccc(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C25H34FN3O3S/c1-5-28-18-25(29(33(28,30)31)23-10-7-9-22(26)15-23)12-13-27(20(4)16-25)17-21-8-6-11-24(14-21)32-19(2)3/h6-11,14-15,19-20H,5,12-13,16-18H2,1-4H3/t20-,25+/m0/s1
InChIKeyWNTZNMGYVTUUFE-NBGIEHNGSA-N
MW475.63 g/mol
LogP4.42
Rot. Bonds6

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

(5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930779) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930779
Molecular FormulaC25H34FN3O3S
Molecular Weight475.63 g/mol
Exact Mass475.23
IUPAC Name(5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCN1C[C@]2(CCN(Cc3cccc(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C25H34FN3O3S/c1-5-28-18-25(29(33(28,30)31)23-10-7-9-22(26)15-23)12-13-27(20(4)16-25)17-21-8-6-11-24(14-21)32-19(2)3/h6-11,14-15,19-20H,5,12-13,16-18H2,1-4H3/t20-,25+/m0/s1
InChIKeyWNTZNMGYVTUUFE-NBGIEHNGSA-N
XLogP4.42
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930779) is (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCN1C[C@]2(CCN(Cc3cccc(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)S1(=O)=O.
What is the InChIKey of (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is WNTZNMGYVTUUFE-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c1-5-28-18-25(29(33(28,30)31)23-10-7-9-22(26)15-23)12-13-27(20(4)16-25)17-21-8-6-11-24(14-21)32-19(2)3/h6-11,14-15,19-20H,5,12-13,16-18H2,1-4H3/t20-,25+/m0/s1.
What are the key properties of (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 475.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3-ethyl-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).