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

C28H26F9N3O4 — CID 162603549

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(CO)co2)C[C@H]1CC
InChIInChI=1S/C28H26F9N3O4/c1-3-20-11-23(21-10-16(26(29,30)31)5-6-22(21)40(20)25(42)43-4-2)39(24-38-19(13-41)14-44-24)12-15-7-17(27(32,33)34)9-18(8-15)28(35,36)37/h5-10,14,20,23,41H,3-4,11-13H2,1-2H3/t20-,23+/m1/s1
InChIKeyRXQHZUDMZPXZEG-OFNKIYASSA-N
MW639.52 g/mol
LogP8.12
Rot. Bonds7

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 162603549) has the molecular formula C28H26F9N3O4 and a molecular weight of 639.52 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID162603549
Molecular FormulaC28H26F9N3O4
Molecular Weight639.52 g/mol
Exact Mass639.18
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(CO)co2)C[C@H]1CC
InChIInChI=1S/C28H26F9N3O4/c1-3-20-11-23(21-10-16(26(29,30)31)5-6-22(21)40(20)25(42)43-4-2)39(24-38-19(13-41)14-44-24)12-15-7-17(27(32,33)34)9-18(8-15)28(35,36)37/h5-10,14,20,23,41H,3-4,11-13H2,1-2H3/t20-,23+/m1/s1
InChIKeyRXQHZUDMZPXZEG-OFNKIYASSA-N
XLogP8.12
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 162603549) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-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](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(CO)co2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RXQHZUDMZPXZEG-OFNKIYASSA-N. The full InChI is InChI=1S/C28H26F9N3O4/c1-3-20-11-23(21-10-16(26(29,30)31)5-6-22(21)40(20)25(42)43-4-2)39(24-38-19(13-41)14-44-24)12-15-7-17(27(32,33)34)9-18(8-15)28(35,36)37/h5-10,14,20,23,41H,3-4,11-13H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 639.52 g/mol, XLogP of 8.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 162603549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).