ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate

C23H29F3N4O6S — CID 90784927

About ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 90784927) has the molecular formula C23H29F3N4O6S and a molecular weight of 546.57 g/mol. Its IUPAC name is ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 90784927
• Molecular Formula: C23H29F3N4O6S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.18
• IUPAC Name: ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)C2=CC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ON2)CC1
• InChI: InChI=1S/C23H29F3N4O6S/c1-2-35-21(32)29-10-6-17(7-11-29)27-20(31)19-15-22(36-28-19)8-12-30(13-9-22)37(33,34)18-5-3-4-16(14-18)23(24,25)26/h3-5,14-15,17,28H,2,6-13H2,1H3,(H,27,31)
• InChIKey: MDQDWGHANBGHMN-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate (CID 90784927) is ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2=CC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ON2)CC1.

What is the InChIKey of ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is MDQDWGHANBGHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O6S/c1-2-35-21(32)29-10-6-17(7-11-29)27-20(31)19-15-22(36-28-19)8-12-30(13-9-22)37(33,34)18-5-3-4-16(14-18)23(24,25)26/h3-5,14-15,17,28H,2,6-13H2,1H3,(H,27,31).

What are the key properties of ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate?

ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90784927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).