ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C34H33F6N5O3 — CID 88938122

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 88938122) has the molecular formula C34H33F6N5O3 and a molecular weight of 673.66 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 88938122
• Molecular Formula: C34H33F6N5O3
• Molecular Weight: 673.66 g/mol
• Exact Mass: 673.25
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)cn2)C[C@H]1CC
• InChI: InChI=1S/C34H33F6N5O3/c1-4-26-16-29(30-28(12-11-21(3)43-30)45(26)32(46)47-5-2)44(19-23-13-24(33(35,36)37)15-25(14-23)34(38,39)40)31-41-17-27(18-42-31)48-20-22-9-7-6-8-10-22/h6-15,17-18,26,29H,4-5,16,19-20H2,1-3H3/t26-,29+/m1/s1
• InChIKey: DYQPKWXHGMGIRV-UHSQPCAPSA-N
• XLogP: 8.69
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.66
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 88938122) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(C)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)cn2)C[C@H]1CC.

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

The InChIKey is DYQPKWXHGMGIRV-UHSQPCAPSA-N. The full InChI is InChI=1S/C34H33F6N5O3/c1-4-26-16-29(30-28(12-11-21(3)43-30)45(26)32(46)47-5-2)44(19-23-13-24(33(35,36)37)15-25(14-23)34(38,39)40)31-41-17-27(18-42-31)48-20-22-9-7-6-8-10-22/h6-15,17-18,26,29H,4-5,16,19-20H2,1-3H3/t26-,29+/m1/s1.

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 673.66 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 88938122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).