6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol

C21H24F4N4O4S — CID 66930529

IUPAC6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol
SMILESC[C@H]1C[C@]2(CCN1Cc1cc(OC(F)(F)F)c(O)cn1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C21H24F4N4O4S/c1-14-10-20(13-27(2)34(31,32)29(20)17-5-3-4-15(22)8-17)6-7-28(14)12-16-9-19(18(30)11-26-16)33-21(23,24)25/h3-5,8-9,11,14,30H,6-7,10,12-13H2,1-2H3/t14-,20+/m0/s1
InChIKeyZBNTXBXNKAIFDM-VBKZILBWSA-N
MW504.51 g/mol
LogP3.24
Rot. Bonds4

About 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol

6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol (PubChem CID 66930529) has the molecular formula C21H24F4N4O4S and a molecular weight of 504.51 g/mol. Its IUPAC name is 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol.

Molecular Properties

Compound Name6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol
PubChem CID66930529
Molecular FormulaC21H24F4N4O4S
Molecular Weight504.51 g/mol
Exact Mass504.15
IUPAC Name6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol
SMILESC[C@H]1C[C@]2(CCN1Cc1cc(OC(F)(F)F)c(O)cn1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C21H24F4N4O4S/c1-14-10-20(13-27(2)34(31,32)29(20)17-5-3-4-15(22)8-17)6-7-28(14)12-16-9-19(18(30)11-26-16)33-21(23,24)25/h3-5,8-9,11,14,30H,6-7,10,12-13H2,1-2H3/t14-,20+/m0/s1
InChIKeyZBNTXBXNKAIFDM-VBKZILBWSA-N
XLogP3.24
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol?
The IUPAC name of 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol (CID 66930529) is 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol.
What is the SMILES notation for 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol?
The canonical SMILES for 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol is C[C@H]1C[C@]2(CCN1Cc1cc(OC(F)(F)F)c(O)cn1)CN(C)S(=O)(=O)N2c1cccc(F)c1.
What is the InChIKey of 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol?
The InChIKey is ZBNTXBXNKAIFDM-VBKZILBWSA-N. The full InChI is InChI=1S/C21H24F4N4O4S/c1-14-10-20(13-27(2)34(31,32)29(20)17-5-3-4-15(22)8-17)6-7-28(14)12-16-9-19(18(30)11-26-16)33-21(23,24)25/h3-5,8-9,11,14,30H,6-7,10,12-13H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol?
6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol has a molecular weight of 504.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol is sourced from PubChem (CID 66930529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).