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

C26H36FN3O3S — CID 66930632

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C26H36FN3O3S/c1-19(2)29-18-26(30(34(29,31)32)24-10-7-9-23(27)15-24)12-13-28(21(5)16-26)17-22-8-6-11-25(14-22)33-20(3)4/h6-11,14-15,19-21H,12-13,16-18H2,1-5H3/t21-,26+/m0/s1
InChIKeyLKFLONPUNYWUSP-HFZDXXHNSA-N
MW489.66 g/mol
LogP4.81
Rot. Bonds6

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

(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930632) has the molecular formula C26H36FN3O3S and a molecular weight of 489.66 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930632
Molecular FormulaC26H36FN3O3S
Molecular Weight489.66 g/mol
Exact Mass489.25
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C26H36FN3O3S/c1-19(2)29-18-26(30(34(29,31)32)24-10-7-9-23(27)15-24)12-13-28(21(5)16-26)17-22-8-6-11-25(14-22)33-20(3)4/h6-11,14-15,19-21H,12-13,16-18H2,1-5H3/t21-,26+/m0/s1
InChIKeyLKFLONPUNYWUSP-HFZDXXHNSA-N
XLogP4.81
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide 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 (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930632) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-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)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is LKFLONPUNYWUSP-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H36FN3O3S/c1-19(2)29-18-26(30(34(29,31)32)24-10-7-9-23(27)15-24)12-13-28(21(5)16-26)17-22-8-6-11-25(14-22)33-20(3)4/h6-11,14-15,19-21H,12-13,16-18H2,1-5H3/t21-,26+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 489.66 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).