4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid

C21H25F3N4O3 — CID 177001695

IUPAC4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCC[C@@H]1CC(Nc2ncc(OCCCC(=O)O)cn2)c2cc(C(F)(F)F)ccc2N1C
InChIInChI=1S/C21H25F3N4O3/c1-3-14-10-17(16-9-13(21(22,23)24)6-7-18(16)28(14)2)27-20-25-11-15(12-26-20)31-8-4-5-19(29)30/h6-7,9,11-12,14,17H,3-5,8,10H2,1-2H3,(H,29,30)(H,25,26,27)/t14-,17?/m1/s1
InChIKeyHUHLYOVXFQTEEX-XPCCGILXSA-N
MW438.45 g/mol
LogP4.51
Rot. Bonds8

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

4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 177001695) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID177001695
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCC[C@@H]1CC(Nc2ncc(OCCCC(=O)O)cn2)c2cc(C(F)(F)F)ccc2N1C
InChIInChI=1S/C21H25F3N4O3/c1-3-14-10-17(16-9-13(21(22,23)24)6-7-18(16)28(14)2)27-20-25-11-15(12-26-20)31-8-4-5-19(29)30/h6-7,9,11-12,14,17H,3-5,8,10H2,1-2H3,(H,29,30)(H,25,26,27)/t14-,17?/m1/s1
InChIKeyHUHLYOVXFQTEEX-XPCCGILXSA-N
XLogP4.51
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[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]oxybutanoic acid
CID 86611901
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-1-(2,2,2-trifluoroethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 11721902
ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66892019
5-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-pyridinyl]oxy]pentanoic acid
CID 87425439
6-[(2R,4S)-4-[[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]oxyhexanoic acid
CID 86611993
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium
CID 170714962
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypropanoic acid
CID 11657709
(Z)-[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-carboxypropoxy)pyrimidin-2-yl]-[(2R)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]azanium
CID 176943940
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 87425300
ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142684994
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 177255493
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
CID 11650612

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 177001695) is 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid is CC[C@@H]1CC(Nc2ncc(OCCCC(=O)O)cn2)c2cc(C(F)(F)F)ccc2N1C.
What is the InChIKey of 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is HUHLYOVXFQTEEX-XPCCGILXSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-3-14-10-17(16-9-13(21(22,23)24)6-7-18(16)28(14)2)27-20-25-11-15(12-26-20)31-8-4-5-19(29)30/h6-7,9,11-12,14,17H,3-5,8,10H2,1-2H3,(H,29,30)(H,25,26,27)/t14-,17?/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 438.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 177001695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).