[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone

C21H18F6N2O2S2 — CID 4260414

IUPAC[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)c1cccs1
InChIInChI=1S/C21H18F6N2O2S2/c22-20(23,24)14-10-13(11-15(12-14)21(25,26)27)17(30)28-5-3-19(4-6-28)29(7-9-33-19)18(31)16-2-1-8-32-16/h1-2,8,10-12H,3-7,9H2
InChIKeyVTFWIWPXONSDGO-UHFFFAOYSA-N
MW508.51 g/mol
LogP5.61
Rot. Bonds2

About [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone

[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone (PubChem CID 4260414) has the molecular formula C21H18F6N2O2S2 and a molecular weight of 508.51 g/mol. Its IUPAC name is [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
PubChem CID4260414
Molecular FormulaC21H18F6N2O2S2
Molecular Weight508.51 g/mol
Exact Mass508.07
IUPAC Name[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)c1cccs1
InChIInChI=1S/C21H18F6N2O2S2/c22-20(23,24)14-10-13(11-15(12-14)21(25,26)27)17(30)28-5-3-19(4-6-28)29(7-9-33-19)18(31)16-2-1-8-32-16/h1-2,8,10-12H,3-7,9H2
InChIKeyVTFWIWPXONSDGO-UHFFFAOYSA-N
XLogP5.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4573177
(4-chlorophenyl)-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4312387
2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3640964
cyclopentyl-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5022310
1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 5020903
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774108
[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4039908
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5031909
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone
CID 4015553
N-[3,5-bis(trifluoromethyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27844264

Frequently Asked Questions

What is the IUPAC name of [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone (CID 4260414) is [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)c1cccs1.
What is the InChIKey of [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
The InChIKey is VTFWIWPXONSDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2S2/c22-20(23,24)14-10-13(11-15(12-14)21(25,26)27)17(30)28-5-3-19(4-6-28)29(7-9-33-19)18(31)16-2-1-8-32-16/h1-2,8,10-12H,3-7,9H2.
What are the key properties of [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone has a molecular weight of 508.51 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 4260414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).