(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

C22H26FN3O4S — CID 66930734

IUPAC(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESC[C@H]1C[C@]2(CCN1C(=O)O)C(Cc1ccccc1)N(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C22H26FN3O4S/c1-16-15-22(11-12-25(16)21(27)28)20(13-17-7-4-3-5-8-17)24(2)31(29,30)26(22)19-10-6-9-18(23)14-19/h3-10,14,16,20H,11-13,15H2,1-2H3,(H,27,28)/t16-,20?,22+/m0/s1
InChIKeyCCRFSXIPDGVMEX-XAYSJMGHSA-N
MW447.53 g/mol
LogP3.33
Rot. Bonds3

About (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 66930734) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID66930734
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESC[C@H]1C[C@]2(CCN1C(=O)O)C(Cc1ccccc1)N(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C22H26FN3O4S/c1-16-15-22(11-12-25(16)21(27)28)20(13-17-7-4-3-5-8-17)24(2)31(29,30)26(22)19-10-6-9-18(23)14-19/h3-10,14,16,20H,11-13,15H2,1-2H3,(H,27,28)/t16-,20?,22+/m0/s1
InChIKeyCCRFSXIPDGVMEX-XAYSJMGHSA-N
XLogP3.33
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid with MolForge

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Related Compounds

(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 66930606
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58157924
benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 77295615
1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 71117238
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310
(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 69409369
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
N-[4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
CID 66930819
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432871
3-[(3-fluorophenyl)methyl]-8-methyl-2-oxa-8-azaspiro[4.5]decane
CID 110138342
(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930555
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 66930734) is (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is C[C@H]1C[C@]2(CCN1C(=O)O)C(Cc1ccccc1)N(C)S(=O)(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is CCRFSXIPDGVMEX-XAYSJMGHSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-16-15-22(11-12-25(16)21(27)28)20(13-17-7-4-3-5-8-17)24(2)31(29,30)26(22)19-10-6-9-18(23)14-19/h3-10,14,16,20H,11-13,15H2,1-2H3,(H,27,28)/t16-,20?,22+/m0/s1.
What are the key properties of (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 66930734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).