ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C27H30F3N3O2S — CID 156849228

About ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849228) has the molecular formula C27H30F3N3O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 156849228
• Molecular Formula: C27H30F3N3O2S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.20
• IUPAC Name: ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc3c(c2)C=CCC3)c(CC(C)C)s1
• InChI: InChI=1S/C25H24F3N3O2S.C2H6/c1-14(2)10-20-21(17-9-8-15-6-4-5-7-16(15)11-17)30-24(34-20)31-22-19(23(32)33-3)12-18(13-29-22)25(26,27)28;1-2/h5,7-9,11-14H,4,6,10H2,1-3H3,(H,29,30,31);1-2H3
• InChIKey: CYPILKFLFJKTQH-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849228) is ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc3c(c2)C=CCC3)c(CC(C)C)s1.

What is the InChIKey of ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is CYPILKFLFJKTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2S.C2H6/c1-14(2)10-20-21(17-9-8-15-6-4-5-7-16(15)11-17)30-24(34-20)31-22-19(23(32)33-3)12-18(13-29-22)25(26,27)28;1-2/h5,7-9,11-14H,4,6,10H2,1-3H3,(H,29,30,31);1-2H3.

What are the key properties of ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[[4-(5,6-dihydronaphthalen-2-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).