2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one

C19H23F3N2O2S — CID 3640964

IUPAC2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCSC12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H23F3N2O2S/c1-13(2)16(25)24-11-12-27-18(24)7-9-23(10-8-18)17(26)14-3-5-15(6-4-14)19(20,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyADHXBWLAQIOMOT-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.87
Rot. Bonds2

About 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one

2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one (PubChem CID 3640964) has the molecular formula C19H23F3N2O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
PubChem CID3640964
Molecular FormulaC19H23F3N2O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCSC12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H23F3N2O2S/c1-13(2)16(25)24-11-12-27-18(24)7-9-23(10-8-18)17(26)14-3-5-15(6-4-14)19(20,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyADHXBWLAQIOMOT-UHFFFAOYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
1-[8-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 3911239
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3640968
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
N-(4-ethylphenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3391002
2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3886223
[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4260414
1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4239767
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one (CID 3640964) is 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one is CC(C)C(=O)N1CCSC12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The InChIKey is ADHXBWLAQIOMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S/c1-13(2)16(25)24-11-12-27-18(24)7-9-23(10-8-18)17(26)14-3-5-15(6-4-14)19(20,21)22/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one has a molecular weight of 400.47 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one is sourced from PubChem (CID 3640964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).