1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one

C25H24F6N2O2S — CID 4573177

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

1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one (PubChem CID 4573177) has the molecular formula C25H24F6N2O2S and a molecular weight of 530.53 g/mol. Its IUPAC name is 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
• PubChem CID: 4573177
• Molecular Formula: C25H24F6N2O2S
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.15
• IUPAC Name: 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H24F6N2O2S/c26-24(27,28)19-14-18(15-20(16-19)25(29,30)31)22(35)32-10-8-23(9-11-32)33(12-13-36-23)21(34)7-6-17-4-2-1-3-5-17/h1-5,14-16H,6-13H2
• InChIKey: LIAAMUJCABQRIF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one (CID 4573177) is 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCCN2C(=O)CCc1ccccc1.

What is the InChIKey of 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

The InChIKey is LIAAMUJCABQRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O2S/c26-24(27,28)19-14-18(15-20(16-19)25(29,30)31)22(35)32-10-8-23(9-11-32)33(12-13-36-23)21(34)7-6-17-4-2-1-3-5-17/h1-5,14-16H,6-13H2.

What are the key properties of 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one has a molecular weight of 530.53 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 4573177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).