4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C23H24F3N3O2S — CID 5031909

About 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 5031909) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 5031909
• Molecular Formula: C23H24F3N3O2S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.15
• IUPAC Name: 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC3)cc1
• InChI: InChI=1S/C23H24F3N3O2S/c1-16-5-7-17(8-6-16)20(30)29-13-14-32-22(29)9-11-28(12-10-22)21(31)27-19-4-2-3-18(15-19)23(24,25)26/h2-8,15H,9-14H2,1H3,(H,27,31)
• InChIKey: ZUZAAKLCVCEWDU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 5031909) is 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC3)cc1.

What is the InChIKey of 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is ZUZAAKLCVCEWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-16-5-7-17(8-6-16)20(30)29-13-14-32-22(29)9-11-28(12-10-22)21(31)27-19-4-2-3-18(15-19)23(24,25)26/h2-8,15H,9-14H2,1H3,(H,27,31).

What are the key properties of 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 5031909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).