ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

C29H27F6N5O3 — CID 58853359

About ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 58853359) has the molecular formula C29H27F6N5O3 and a molecular weight of 607.56 g/mol. Its IUPAC name is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 58853359
• Molecular Formula: C29H27F6N5O3
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.20
• IUPAC Name: ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: [C-]#[N+]c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)cc32)nc1
• InChI: InChI=1S/C29H27F6N5O3/c1-5-21-12-25(23-13-22(42-4)7-8-24(23)40(21)27(41)43-6-2)39(26-37-14-20(36-3)15-38-26)16-17-9-18(28(30,31)32)11-19(10-17)29(33,34)35/h7-11,13-15,21,25H,5-6,12,16H2,1-2,4H3/t21-,25?/m1/s1
• InChIKey: MQMAPNPJNYUDST-JGKWMGOWSA-N
• XLogP: 7.97
• TPSA: 72.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 58853359) is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is [C-]#[N+]c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)cc32)nc1.

What is the InChIKey of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is MQMAPNPJNYUDST-JGKWMGOWSA-N. The full InChI is InChI=1S/C29H27F6N5O3/c1-5-21-12-25(23-13-22(42-4)7-8-24(23)40(21)27(41)43-6-2)39(26-37-14-20(36-3)15-38-26)16-17-9-18(28(30,31)32)11-19(10-17)29(33,34)35/h7-11,13-15,21,25H,5-6,12,16H2,1-2,4H3/t21-,25?/m1/s1.

What are the key properties of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 607.56 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-isocyanopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 58853359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).