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

C32H31F9N4O5 — CID 86611903

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86611903) has the molecular formula C32H31F9N4O5 and a molecular weight of 722.60 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 86611903
• Molecular Formula: C32H31F9N4O5
• Molecular Weight: 722.60 g/mol
• Exact Mass: 722.22
• IUPAC Name: ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)c1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1OC
• InChI: InChI=1S/C32H31F9N4O5/c1-5-20-15-22(21-14-17(30(33,34)35)8-9-24(21)45(20)29(47)50-7-3)42-28-43-23(25(26(44-28)48-4)27(46)49-6-2)12-16-10-18(31(36,37)38)13-19(11-16)32(39,40)41/h8-11,13-14,20,22H,5-7,12,15H2,1-4H3,(H,42,43,44)/t20-,22+/m1/s1
• InChIKey: PNHAVGAQHPITNQ-IRLDBZIGSA-N
• XLogP: 8.61
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.60
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86611903) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)c1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1OC.

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

The InChIKey is PNHAVGAQHPITNQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C32H31F9N4O5/c1-5-20-15-22(21-14-17(30(33,34)35)8-9-24(21)45(20)29(47)50-7-3)42-28-43-23(25(26(44-28)48-4)27(46)49-6-2)12-16-10-18(31(36,37)38)13-19(11-16)32(39,40)41/h8-11,13-14,20,22H,5-7,12,15H2,1-4H3,(H,42,43,44)/t20-,22+/m1/s1.

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 722.60 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86611903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).