ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

C29H27F9N4O4S — CID 154175381

About ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (PubChem CID 154175381) has the molecular formula C29H27F9N4O4S and a molecular weight of 698.61 g/mol. Its IUPAC name is ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
• PubChem CID: 154175381
• Molecular Formula: C29H27F9N4O4S
• Molecular Weight: 698.61 g/mol
• Exact Mass: 698.16
• IUPAC Name: ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2nc(S(C)(=O)=O)ncc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@]1(N)CC
• InChI: InChI=1S/C29H27F9N4O4S/c1-4-26(39)13-21(20-12-17(27(30,31)32)6-7-22(20)42(26)25(43)46-5-2)23-16(14-40-24(41-23)47(3,44)45)8-15-9-18(28(33,34)35)11-19(10-15)29(36,37)38/h6-7,9-12,14,21H,4-5,8,13,39H2,1-3H3/t21-,26+/m0/s1
• InChIKey: LWMJYQUQPVKCAK-HFZDXXHNSA-N
• XLogP: 7.09
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.61
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (CID 154175381) is ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2nc(S(C)(=O)=O)ncc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@]1(N)CC.

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

The InChIKey is LWMJYQUQPVKCAK-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H27F9N4O4S/c1-4-26(39)13-21(20-12-17(27(30,31)32)6-7-22(20)42(26)25(43)46-5-2)23-16(14-40-24(41-23)47(3,44)45)8-15-9-18(28(33,34)35)11-19(10-15)29(36,37)38/h6-7,9-12,14,21H,4-5,8,13,39H2,1-3H3/t21-,26+/m0/s1.

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

ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 698.61 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 154175381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).