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

C24H32FN3O4S — CID 44514742

IUPAC4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIInChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1
InChIKeyUICGCQDWRACUBV-MHECFPHRSA-N
MW477.60 g/mol
LogP3.74
Rot. Bonds5

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

4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol (PubChem CID 44514742) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
PubChem CID44514742
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIInChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1
InChIKeyUICGCQDWRACUBV-MHECFPHRSA-N
XLogP3.74
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5r,7s)-1-(3-Fluorophenyl)-3,7-Dimethyl-8-[3-(Propan-2-Yloxy)benzyl]-2-Thia-1,3,8-Triazaspiro[4.5]decane 2,2-Dioxide
CID 58157954
(5R,7S)-1-(3-Fluorophenyl)-8-(3-isopropoxybenzyl)-7-methyl-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 44462737
1-(3-Ethoxy-4-methoxybenzyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1067896
5-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-2-methoxyphenol
CID 763644
2-Ethoxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
CID 1067897
1-[1-(3-Ethoxy-4-methoxybenzyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine
CID 23723657
2-Ethoxy-6-({3-[(4-fluorophenyl)amino]-1-piperidinyl}methyl)phenol
CID 45233237
4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2lambda6-thia-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
CID 72200939
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2lambda6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930459
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-2lambda6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930632
(5R,7S)-8-[(3-cyclopentyloxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2lambda6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930698
2-ethoxy-4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2lambda6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenol
CID 66930736

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
The IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol (CID 44514742) is 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol.
What is the SMILES notation for 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
The canonical SMILES for 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O.
What is the InChIKey of 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
The InChIKey is UICGCQDWRACUBV-MHECFPHRSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1.
What are the key properties of 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol has a molecular weight of 477.60 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 44514742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).