3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid

C31H29F9N4O4 — CID 16725391

IUPAC3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H29F9N4O4/c1-3-21-14-24(22-13-18(29(32,33)34)6-7-25(22)44(21)28(47)48-4-2)43-27-41-15-17(5-8-26(45)46)23(42-27)11-16-9-19(30(35,36)37)12-20(10-16)31(38,39)40/h6-7,9-10,12-13,15,21,24H,3-5,8,11,14H2,1-2H3,(H,45,46)(H,41,42,43)/t21-,24+/m1/s1
InChIKeyYIOGPIOSXVUFEE-QPPBQGQZSA-N
MW692.58 g/mol
LogP8.44
Rot. Bonds9

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid (PubChem CID 16725391) has the molecular formula C31H29F9N4O4 and a molecular weight of 692.58 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid
PubChem CID16725391
Molecular FormulaC31H29F9N4O4
Molecular Weight692.58 g/mol
Exact Mass692.20
IUPAC Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H29F9N4O4/c1-3-21-14-24(22-13-18(29(32,33)34)6-7-25(22)44(21)28(47)48-4-2)43-27-41-15-17(5-8-26(45)46)23(42-27)11-16-9-19(30(35,36)37)12-20(10-16)31(38,39)40/h6-7,9-10,12-13,15,21,24H,3-5,8,11,14H2,1-2H3,(H,45,46)(H,41,42,43)/t21-,24+/m1/s1
InChIKeyYIOGPIOSXVUFEE-QPPBQGQZSA-N
XLogP8.44
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.58
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid (CID 16725391) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
The InChIKey is YIOGPIOSXVUFEE-QPPBQGQZSA-N. The full InChI is InChI=1S/C31H29F9N4O4/c1-3-21-14-24(22-13-18(29(32,33)34)6-7-25(22)44(21)28(47)48-4-2)43-27-41-15-17(5-8-26(45)46)23(42-27)11-16-9-19(30(35,36)37)12-20(10-16)31(38,39)40/h6-7,9-10,12-13,15,21,24H,3-5,8,11,14H2,1-2H3,(H,45,46)(H,41,42,43)/t21-,24+/m1/s1.
What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid has a molecular weight of 692.58 g/mol, XLogP of 8.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 16725391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).