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

C32H31F9N4O5 — CID 86611911

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(OCCOCC=O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H31F9N4O5/c1-3-22-16-24(23-15-19(30(33,34)35)5-6-26(23)45(22)29(47)49-4-2)43-28-42-17-27(50-10-9-48-8-7-46)25(44-28)13-18-11-20(31(36,37)38)14-21(12-18)32(39,40)41/h5-7,11-12,14-15,17,22,24H,3-4,8-10,13,16H2,1-2H3,(H,42,43,44)/t22-,24+/m1/s1
InChIKeyBZMYNEPRWMGKKS-VWNXMTODSA-N
MW722.60 g/mol
LogP8.02
Rot. Bonds12

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-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-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86611911) 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-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86611911
Molecular FormulaC32H31F9N4O5
Molecular Weight722.60 g/mol
Exact Mass722.22
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(OCCOCC=O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H31F9N4O5/c1-3-22-16-24(23-15-19(30(33,34)35)5-6-26(23)45(22)29(47)49-4-2)43-28-42-17-27(50-10-9-48-8-7-46)25(44-28)13-18-11-20(31(36,37)38)14-21(12-18)32(39,40)41/h5-7,11-12,14-15,17,22,24H,3-4,8-10,13,16H2,1-2H3,(H,42,43,44)/t22-,24+/m1/s1
InChIKeyBZMYNEPRWMGKKS-VWNXMTODSA-N
XLogP8.02
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.60
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-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-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86611911) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-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-[2-(2-oxoethoxy)ethoxy]pyrimidin-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-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(OCCOCC=O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is BZMYNEPRWMGKKS-VWNXMTODSA-N. The full InChI is InChI=1S/C32H31F9N4O5/c1-3-22-16-24(23-15-19(30(33,34)35)5-6-26(23)45(22)29(47)49-4-2)43-28-42-17-27(50-10-9-48-8-7-46)25(44-28)13-18-11-20(31(36,37)38)14-21(12-18)32(39,40)41/h5-7,11-12,14-15,17,22,24H,3-4,8-10,13,16H2,1-2H3,(H,42,43,44)/t22-,24+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-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-[2-(2-oxoethoxy)ethoxy]pyrimidin-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 8.02, 12 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-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86611911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).