lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate

C59H75F6LiN4O10 — CID 161076450

IUPAClithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate
SMILESCOC(=O)C[C@H](CC(=O)[C@H](CC(C)C)N1CCC(C(F)(F)F)CC1=O)c1cncc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)CC(=O)[C@H](CC(C)C)N2CCC(C(F)(F)F)CC2=O)c1.O.[Li+].[OH-]
InChIInChI=1S/C30H37F3N2O4.C29H35F3N2O4.Li.2H2O/c1-18(2)11-25(35-10-9-24(15-27(35)37)30(31,32)33)26(36)13-21(14-28(38)39-5)22-12-23(17-34-16-22)29-19(3)7-6-8-20(29)4;1-17(2)10-24(34-9-8-23(14-26(34)36)29(30,31)32)25(35)12-20(13-27(37)38)21-11-22(16-33-15-21)28-18(3)6-5-7-19(28)4;;;/h6-8,12,16-18,21,24-25H,9-11,13-15H2,1-5H3;5-7,11,15-17,20,23-24H,8-10,12-14H2,1-4H3,(H,37,38);;2*1H2/q;;+1;;/p-1/t21-,24?,25-;20-,23?,24-;;;/m00.../s1
InChIKeyKEYFXXYWPJKIFG-NNSWPSCHSA-M
MW1121.20 g/mol
LogP8.29
Rot. Bonds20

About lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate

lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate (PubChem CID 161076450) has the molecular formula C59H75F6LiN4O10 and a molecular weight of 1121.20 g/mol. Its IUPAC name is lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate
PubChem CID161076450
Molecular FormulaC59H75F6LiN4O10
Molecular Weight1121.20 g/mol
Exact Mass1120.55
IUPAC Namelithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate
SMILESCOC(=O)C[C@H](CC(=O)[C@H](CC(C)C)N1CCC(C(F)(F)F)CC1=O)c1cncc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)CC(=O)[C@H](CC(C)C)N2CCC(C(F)(F)F)CC2=O)c1.O.[Li+].[OH-]
InChIInChI=1S/C30H37F3N2O4.C29H35F3N2O4.Li.2H2O/c1-18(2)11-25(35-10-9-24(15-27(35)37)30(31,32)33)26(36)13-21(14-28(38)39-5)22-12-23(17-34-16-22)29-19(3)7-6-8-20(29)4;1-17(2)10-24(34-9-8-23(14-26(34)36)29(30,31)32)25(35)12-20(13-27(37)38)21-11-22(16-33-15-21)28-18(3)6-5-7-19(28)4;;;/h6-8,12,16-18,21,24-25H,9-11,13-15H2,1-5H3;5-7,11,15-17,20,23-24H,8-10,12-14H2,1-4H3,(H,37,38);;2*1H2/q;;+1;;/p-1/t21-,24?,25-;20-,23?,24-;;;/m00.../s1
InChIKeyKEYFXXYWPJKIFG-NNSWPSCHSA-M
XLogP8.29
TPSA225.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.20
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate with MolForge

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Related Compounds

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 158835118
(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
CID 146182706
3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[4-methyl-2-[(4R)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
CID 176789651
N-[(1S)-1-[5-(2,6-difluorophenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;N-[(1S)-1-[5-(2,6-difluorophenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanamide;(2R)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanamide
CID 161091025
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid;methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoate
CID 159518711
methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate
CID 153352654
(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146182819
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 146182883
(3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139580030
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide
CID 157086244
ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate
CID 153352836

Frequently Asked Questions

What is the IUPAC name of lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate?
The IUPAC name of lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate (CID 161076450) is lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate.
What is the SMILES notation for lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate?
The canonical SMILES for lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate is COC(=O)C[C@H](CC(=O)[C@H](CC(C)C)N1CCC(C(F)(F)F)CC1=O)c1cncc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)CC(=O)[C@H](CC(C)C)N2CCC(C(F)(F)F)CC2=O)c1.O.[Li+].[OH-].
What is the InChIKey of lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate?
The InChIKey is KEYFXXYWPJKIFG-NNSWPSCHSA-M. The full InChI is InChI=1S/C30H37F3N2O4.C29H35F3N2O4.Li.2H2O/c1-18(2)11-25(35-10-9-24(15-27(35)37)30(31,32)33)26(36)13-21(14-28(38)39-5)22-12-23(17-34-16-22)29-19(3)7-6-8-20(29)4;1-17(2)10-24(34-9-8-23(14-26(34)36)29(30,31)32)25(35)12-20(13-27(37)38)21-11-22(16-33-15-21)28-18(3)6-5-7-19(28)4;;;/h6-8,12,16-18,21,24-25H,9-11,13-15H2,1-5H3;5-7,11,15-17,20,23-24H,8-10,12-14H2,1-4H3,(H,37,38);;2*1H2/q;;+1;;/p-1/t21-,24?,25-;20-,23?,24-;;;/m00.../s1.
What are the key properties of lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate?
lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate has a molecular weight of 1121.20 g/mol, XLogP of 8.29, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoic acid;methyl (3S,6S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-8-methyl-5-oxo-6-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]nonanoate;hydroxide;hydrate is sourced from PubChem (CID 161076450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).