ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate

C27H28F3N5O4S — CID 141484668

About ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate

ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 141484668) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 141484668
• Molecular Formula: C27H28F3N5O4S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.18
• IUPAC Name: ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Oc2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1
• InChI: InChI=1S/C27H28F3N5O4S/c1-2-38-25(37)33-12-8-20(9-13-33)39-19-6-4-17(5-7-19)35-24(40)34(23(36)26(35)10-3-11-26)18-14-21(27(28,29)30)22(15-31)32-16-18/h4-7,14,16,20,24,40H,2-3,8-13H2,1H3
• InChIKey: FOKIHEWSURJKQD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate (CID 141484668) is ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is FOKIHEWSURJKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-2-38-25(37)33-12-8-20(9-13-33)39-19-6-4-17(5-7-19)35-24(40)34(23(36)26(35)10-3-11-26)18-14-21(27(28,29)30)22(15-31)32-16-18/h4-7,14,16,20,24,40H,2-3,8-13H2,1H3.

What are the key properties of ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 575.61 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 141484668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).