ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate

C32H27Cl2F3N4O3 — CID 138591955

About ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate

ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate (PubChem CID 138591955) has the molecular formula C32H27Cl2F3N4O3 and a molecular weight of 643.49 g/mol. Its IUPAC name is ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate
• PubChem CID: 138591955
• Molecular Formula: C32H27Cl2F3N4O3
• Molecular Weight: 643.49 g/mol
• Exact Mass: 642.14
• IUPAC Name: ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate
• SMILES: CCOC(=O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
• InChI: InChI=1S/C32H27Cl2F3N4O3/c1-2-43-30(42)25-12-21(32(35,36)37)20-11-19(5-6-24(20)39-25)41-9-7-31(8-10-41)13-18(14-31)26-28(40-44-29(26)17-3-4-17)27-22(33)15-38-16-23(27)34/h5-6,11-13,15-17H,2-4,7-10,14H2,1H3
• InChIKey: FIONIWABJPVJSO-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?

The IUPAC name of ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate (CID 138591955) is ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate.

What is the SMILES notation for ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?

The canonical SMILES for ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate is CCOC(=O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1.

What is the InChIKey of ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?

The InChIKey is FIONIWABJPVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2F3N4O3/c1-2-43-30(42)25-12-21(32(35,36)37)20-11-19(5-6-24(20)39-25)41-9-7-31(8-10-41)13-18(14-31)26-28(40-44-29(26)17-3-4-17)27-22(33)15-38-16-23(27)34/h5-6,11-13,15-17H,2-4,7-10,14H2,1H3.

What are the key properties of ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate?

ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate has a molecular weight of 643.49 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylate is sourced from PubChem (CID 138591955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).