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

C31H32BrF6N5O3 — CID 87429574

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(Br)cc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H32BrF6N5O3/c1-3-22-16-24(23-15-21(32)5-6-26(23)43(22)29(44)46-4-2)40-28-39-17-27(42-7-9-45-10-8-42)25(41-28)13-18-11-19(30(33,34)35)14-20(12-18)31(36,37)38/h5-6,11-12,14-15,17,22,24H,3-4,7-10,13,16H2,1-2H3,(H,39,40,41)/t22-,24+/m1/s1
InChIKeyMLKXRSXASAHTKQ-VWNXMTODSA-N
MW716.52 g/mol
LogP8.00
Rot. Bonds7

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87429574) has the molecular formula C31H32BrF6N5O3 and a molecular weight of 716.52 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID87429574
Molecular FormulaC31H32BrF6N5O3
Molecular Weight716.52 g/mol
Exact Mass715.16
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(Br)cc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H32BrF6N5O3/c1-3-22-16-24(23-15-21(32)5-6-26(23)43(22)29(44)46-4-2)40-28-39-17-27(42-7-9-45-10-8-42)25(41-28)13-18-11-19(30(33,34)35)14-20(12-18)31(36,37)38/h5-6,11-12,14-15,17,22,24H,3-4,7-10,13,16H2,1-2H3,(H,39,40,41)/t22-,24+/m1/s1
InChIKeyMLKXRSXASAHTKQ-VWNXMTODSA-N
XLogP8.00
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.52
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91556305
benzyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142684982
5-oxopentyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611959
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90811685
benzyl (2R,4S)-4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67506061
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611851
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
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 87425492
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
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611911
(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
4-[(2R,4S)-4-[[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxybutanoic acid
CID 87546575

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87429574) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(Br)cc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MLKXRSXASAHTKQ-VWNXMTODSA-N. The full InChI is InChI=1S/C31H32BrF6N5O3/c1-3-22-16-24(23-15-21(32)5-6-26(23)43(22)29(44)46-4-2)40-28-39-17-27(42-7-9-45-10-8-42)25(41-28)13-18-11-19(30(33,34)35)14-20(12-18)31(36,37)38/h5-6,11-12,14-15,17,22,24H,3-4,7-10,13,16H2,1-2H3,(H,39,40,41)/t22-,24+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 716.52 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87429574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).