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

C34H33F6N5O4 — CID 86610708

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

ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610708) has the molecular formula C34H33F6N5O4 and a molecular weight of 689.66 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 86610708
• Molecular Formula: C34H33F6N5O4
• Molecular Weight: 689.66 g/mol
• Exact Mass: 689.24
• IUPAC Name: ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nccc(OCc3ccccc3)n2)C[C@H]1CC
• InChI: InChI=1S/C34H33F6N5O4/c1-4-24-18-25(30-26(11-12-27(43-30)47-3)45(24)32(46)48-5-2)42-29(21-15-22(33(35,36)37)17-23(16-21)34(38,39)40)31-41-14-13-28(44-31)49-19-20-9-7-6-8-10-20/h6-17,24-25,29,42H,4-5,18-19H2,1-3H3/t24-,25+,29?/m1/s1
• InChIKey: VKJFPWVSMJSKHY-SYXMPNKISA-N
• XLogP: 8.06
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610708) is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nccc(OCc3ccccc3)n2)C[C@H]1CC.

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

The InChIKey is VKJFPWVSMJSKHY-SYXMPNKISA-N. The full InChI is InChI=1S/C34H33F6N5O4/c1-4-24-18-25(30-26(11-12-27(43-30)47-3)45(24)32(46)48-5-2)42-29(21-15-22(33(35,36)37)17-23(16-21)34(38,39)40)31-41-14-13-28(44-31)49-19-20-9-7-6-8-10-20/h6-17,24-25,29,42H,4-5,18-19H2,1-3H3/t24-,25+,29?/m1/s1.

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

ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 689.66 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).