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

C28H25F9N4O3 — CID 86611876

IUPACethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2[nH]c(=O)ncc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C28H25F9N4O3/c1-3-19-12-21(20-11-16(26(29,30)31)5-6-22(20)41(19)25(43)44-4-2)39-23-15(13-38-24(42)40-23)7-14-8-17(27(32,33)34)10-18(9-14)28(35,36)37/h5-6,8-11,13,19,21H,3-4,7,12H2,1-2H3,(H2,38,39,40,42)/t19-,21+/m1/s1
InChIKeyPVDIRUSSWAMOOA-CTNGQTDRSA-N
MW636.52 g/mol
LogP7.72
Rot. Bonds6

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

ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86611876) has the molecular formula C28H25F9N4O3 and a molecular weight of 636.52 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86611876
Molecular FormulaC28H25F9N4O3
Molecular Weight636.52 g/mol
Exact Mass636.18
IUPAC Nameethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2[nH]c(=O)ncc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C28H25F9N4O3/c1-3-19-12-21(20-11-16(26(29,30)31)5-6-22(20)41(19)25(43)44-4-2)39-23-15(13-38-24(42)40-23)7-14-8-17(27(32,33)34)10-18(9-14)28(35,36)37/h5-6,8-11,13,19,21H,3-4,7,12H2,1-2H3,(H2,38,39,40,42)/t19-,21+/m1/s1
InChIKeyPVDIRUSSWAMOOA-CTNGQTDRSA-N
XLogP7.72
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.52
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-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-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86611876) is ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2[nH]c(=O)ncc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PVDIRUSSWAMOOA-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H25F9N4O3/c1-3-19-12-21(20-11-16(26(29,30)31)5-6-22(20)41(19)25(43)44-4-2)39-23-15(13-38-24(42)40-23)7-14-8-17(27(32,33)34)10-18(9-14)28(35,36)37/h5-6,8-11,13,19,21H,3-4,7,12H2,1-2H3,(H2,38,39,40,42)/t19-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 636.52 g/mol, XLogP of 7.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86611876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).