3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C34H35F9N4O6 — CID 11549520

IUPAC3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCOC)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C34H35F9N4O6/c1-5-23-14-27(25-13-20(32(35,36)37)6-7-26(25)47(23)30(50)53-18-31(2,3)28(48)49)46(29-44-15-24(16-45-29)52-9-8-51-4)17-19-10-21(33(38,39)40)12-22(11-19)34(41,42)43/h6-7,10-13,15-16,23,27H,5,8-9,14,17-18H2,1-4H3,(H,48,49)/t23-,27+/m1/s1
InChIKeyFJXFBHHABAMMLC-KCWPFWIISA-N
MW766.66 g/mol
LogP8.54
Rot. Bonds12

About 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 11549520) has the molecular formula C34H35F9N4O6 and a molecular weight of 766.66 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID11549520
Molecular FormulaC34H35F9N4O6
Molecular Weight766.66 g/mol
Exact Mass766.24
IUPAC Name3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCOC)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C34H35F9N4O6/c1-5-23-14-27(25-13-20(32(35,36)37)6-7-26(25)47(23)30(50)53-18-31(2,3)28(48)49)46(29-44-15-24(16-45-29)52-9-8-51-4)17-19-10-21(33(38,39)40)12-22(11-19)34(41,42)43/h6-7,10-13,15-16,23,27H,5,8-9,14,17-18H2,1-4H3,(H,48,49)/t23-,27+/m1/s1
InChIKeyFJXFBHHABAMMLC-KCWPFWIISA-N
XLogP8.54
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.66
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 11549520) is 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCOC)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is FJXFBHHABAMMLC-KCWPFWIISA-N. The full InChI is InChI=1S/C34H35F9N4O6/c1-5-23-14-27(25-13-20(32(35,36)37)6-7-26(25)47(23)30(50)53-18-31(2,3)28(48)49)46(29-44-15-24(16-45-29)52-9-8-51-4)17-19-10-21(33(38,39)40)12-22(11-19)34(41,42)43/h6-7,10-13,15-16,23,27H,5,8-9,14,17-18H2,1-4H3,(H,48,49)/t23-,27+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 766.66 g/mol, XLogP of 8.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11549520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).