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

C35H36F9N9O3 — CID 86611858

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]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(-c3nnn(CCN4CCOCC4)n3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C35H36F9N9O3/c1-3-24-18-28(25-17-21(33(36,37)38)5-6-29(25)53(24)32(54)56-4-2)47-31-45-19-26(30-48-50-52(49-30)8-7-51-9-11-55-12-10-51)27(46-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h5-6,13-14,16-17,19,24,28H,3-4,7-12,15,18H2,1-2H3,(H,45,46,47)/t24-,28+/m1/s1
InChIKeyHNCYSVBUSSJVOI-YWEHKCAJSA-N
MW801.71 g/mol
LogP7.41
Rot. Bonds10

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]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-morpholin-4-ylethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86611858) has the molecular formula C35H36F9N9O3 and a molecular weight of 801.71 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]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-morpholin-4-ylethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86611858
Molecular FormulaC35H36F9N9O3
Molecular Weight801.71 g/mol
Exact Mass801.28
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]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(-c3nnn(CCN4CCOCC4)n3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C35H36F9N9O3/c1-3-24-18-28(25-17-21(33(36,37)38)5-6-29(25)53(24)32(54)56-4-2)47-31-45-19-26(30-48-50-52(49-30)8-7-51-9-11-55-12-10-51)27(46-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h5-6,13-14,16-17,19,24,28H,3-4,7-12,15,18H2,1-2H3,(H,45,46,47)/t24-,28+/m1/s1
InChIKeyHNCYSVBUSSJVOI-YWEHKCAJSA-N
XLogP7.41
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.71
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]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-morpholin-4-ylethyl)tetrazol-5-yl]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-morpholin-4-ylethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86611858) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]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-morpholin-4-ylethyl)tetrazol-5-yl]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-morpholin-4-ylethyl)tetrazol-5-yl]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(-c3nnn(CCN4CCOCC4)n3)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-morpholin-4-ylethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HNCYSVBUSSJVOI-YWEHKCAJSA-N. The full InChI is InChI=1S/C35H36F9N9O3/c1-3-24-18-28(25-17-21(33(36,37)38)5-6-29(25)53(24)32(54)56-4-2)47-31-45-19-26(30-48-50-52(49-30)8-7-51-9-11-55-12-10-51)27(46-31)15-20-13-22(34(39,40)41)16-23(14-20)35(42,43)44/h5-6,13-14,16-17,19,24,28H,3-4,7-12,15,18H2,1-2H3,(H,45,46,47)/t24-,28+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]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-morpholin-4-ylethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 801.71 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-morpholin-4-ylethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86611858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).