ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate

C27H28F3N5O4S — CID 162588209

About ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate

ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate (PubChem CID 162588209) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate
• PubChem CID: 162588209
• Molecular Formula: C27H28F3N5O4S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.18
• IUPAC Name: ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate
• SMILES: CCNC(=O)NC1=CC(c2nc(C(F)(F)F)cs2)C(c2ccc3c(c2)C(O)C(C(=O)OCC)=CN3C2CC2)C=N1
• InChI: InChI=1S/C27H28F3N5O4S/c1-3-31-26(38)34-22-10-16(24-33-21(13-40-24)27(28,29)30)18(11-32-22)14-5-8-20-17(9-14)23(36)19(25(37)39-4-2)12-35(20)15-6-7-15/h5,8-13,15-16,18,23,36H,3-4,6-7H2,1-2H3,(H2,31,34,38)
• InChIKey: WKZQFFGFJQWSOO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate (CID 162588209) is ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate is CCNC(=O)NC1=CC(c2nc(C(F)(F)F)cs2)C(c2ccc3c(c2)C(O)C(C(=O)OCC)=CN3C2CC2)C=N1.

What is the InChIKey of ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate?

The InChIKey is WKZQFFGFJQWSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-3-31-26(38)34-22-10-16(24-33-21(13-40-24)27(28,29)30)18(11-32-22)14-5-8-20-17(9-14)23(36)19(25(37)39-4-2)12-35(20)15-6-7-15/h5,8-13,15-16,18,23,36H,3-4,6-7H2,1-2H3,(H2,31,34,38).

What are the key properties of ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate?

ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate has a molecular weight of 575.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate is sourced from PubChem (CID 162588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).