lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide

C50H51F6LiN4O7 — CID 160757037

IUPAClithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide
SMILESCC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(C(=O)O)cc1.CCOC(=O)c1ccc(N[C@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cn2)C(C)C)cc1.[Li+].[OH-]
InChIInChI=1S/C26H27F3N2O3.C24H23F3N2O3.Li.H2O/c1-4-33-25(32)19-7-12-22(13-8-19)31-23(17(2)3)16-34-24-14-9-20(15-30-24)18-5-10-21(11-6-18)26(27,28)29;1-15(2)21(29-20-10-5-17(6-11-20)23(30)31)14-32-22-12-7-18(13-28-22)16-3-8-19(9-4-16)24(25,26)27;;/h5-15,17,23,31H,4,16H2,1-3H3;3-13,15,21,29H,14H2,1-2H3,(H,30,31);;1H2/q;;+1;/p-1/t23-;21-;;/m11../s1
InChIKeyRXOLQBKUCKTJHC-RACMKEJHSA-M
MW940.91 g/mol
LogP9.27
Rot. Bonds17

About lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide

lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide (PubChem CID 160757037) has the molecular formula C50H51F6LiN4O7 and a molecular weight of 940.91 g/mol. Its IUPAC name is lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide
PubChem CID160757037
Molecular FormulaC50H51F6LiN4O7
Molecular Weight940.91 g/mol
Exact Mass940.38
IUPAC Namelithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide
SMILESCC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(C(=O)O)cc1.CCOC(=O)c1ccc(N[C@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cn2)C(C)C)cc1.[Li+].[OH-]
InChIInChI=1S/C26H27F3N2O3.C24H23F3N2O3.Li.H2O/c1-4-33-25(32)19-7-12-22(13-8-19)31-23(17(2)3)16-34-24-14-9-20(15-30-24)18-5-10-21(11-6-18)26(27,28)29;1-15(2)21(29-20-10-5-17(6-11-20)23(30)31)14-32-22-12-7-18(13-28-22)16-3-8-19(9-4-16)24(25,26)27;;/h5-15,17,23,31H,4,16H2,1-3H3;3-13,15,21,29H,14H2,1-2H3,(H,30,31);;1H2/q;;+1;/p-1/t23-;21-;;/m11../s1
InChIKeyRXOLQBKUCKTJHC-RACMKEJHSA-M
XLogP9.27
TPSA161.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.91
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-ethoxy-3-pyridinyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 167844684
N-(6-ethoxy-3-pyridinyl)-3-[(1R)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 167844685
Methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate
CID 42629341
4-[[4-[[6-[1-[4-(Trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 42629342
4-[8-[[4-(6-Fluoropyridin-3-yl)-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847773
4-[[4-[2-Oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid
CID 58456892
4-({Cyclohexyl[2-methyl-5-(5-{trifluoromethyl}pyridin-2-yl)furan-3-yl]methyl}amino)benzoic acid
CID 68515534
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxypyridin-3-yl)acetate;2,2,2-trifluoroacetate
CID 87278766
3-[[4-[(4-Tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
CID 87417609
Methyl 3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoate;3-[[4-[1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]pentoxy]benzoyl]amino]propanoic acid
CID 87417655
Tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]octoxy]benzoyl]amino]propanoate;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]octoxy]benzoyl]amino]propanoic acid
CID 87417688
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284719

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide?
The IUPAC name of lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide (CID 160757037) is lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide?
The canonical SMILES for lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide is CC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(C(=O)O)cc1.CCOC(=O)c1ccc(N[C@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cn2)C(C)C)cc1.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide?
The InChIKey is RXOLQBKUCKTJHC-RACMKEJHSA-M. The full InChI is InChI=1S/C26H27F3N2O3.C24H23F3N2O3.Li.H2O/c1-4-33-25(32)19-7-12-22(13-8-19)31-23(17(2)3)16-34-24-14-9-20(15-30-24)18-5-10-21(11-6-18)26(27,28)29;1-15(2)21(29-20-10-5-17(6-11-20)23(30)31)14-32-22-12-7-18(13-28-22)16-3-8-19(9-4-16)24(25,26)27;;/h5-15,17,23,31H,4,16H2,1-3H3;3-13,15,21,29H,14H2,1-2H3,(H,30,31);;1H2/q;;+1;/p-1/t23-;21-;;/m11../s1.
What are the key properties of lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide?
lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide has a molecular weight of 940.91 g/mol, XLogP of 9.27, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydroxide is sourced from PubChem (CID 160757037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).