lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate

C48H62F3LiN6O7 — CID 165027889

IUPAClithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCOc1cccc(C2CCC(C)CN2)c1.COc1cccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C)c2)c1.Cc1cncc(NC(=O)C(=O)OCC(F)(F)F)c1.[CH2-]CCC.[Li+]
InChIInChI=1S/C21H25N3O3.C13H19NO.C10H9F3N2O3.C4H9.Li/c1-14-7-8-19(16-5-4-6-18(10-16)27-3)24(13-14)21(26)20(25)23-17-9-15(2)11-22-12-17;1-10-6-7-13(14-9-10)11-4-3-5-12(8-11)15-2;1-6-2-7(4-14-3-6)15-8(16)9(17)18-5-10(11,12)13;1-3-4-2;/h4-6,9-12,14,19H,7-8,13H2,1-3H3,(H,23,25);3-5,8,10,13-14H,6-7,9H2,1-2H3;2-4H,5H2,1H3,(H,15,16);1,3-4H2,2H3;/q;;;-1;+1/t14-,19+;;;;/m1..../s1
InChIKeyIBKCNSXGRPLIQM-UYGMIGOLSA-N
MW898.99 g/mol
LogP6.15
Rot. Bonds8

About lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate

lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate (PubChem CID 165027889) has the molecular formula C48H62F3LiN6O7 and a molecular weight of 898.99 g/mol. Its IUPAC name is lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namelithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate
PubChem CID165027889
Molecular FormulaC48H62F3LiN6O7
Molecular Weight898.99 g/mol
Exact Mass898.48
IUPAC Namelithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCOc1cccc(C2CCC(C)CN2)c1.COc1cccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C)c2)c1.Cc1cncc(NC(=O)C(=O)OCC(F)(F)F)c1.[CH2-]CCC.[Li+]
InChIInChI=1S/C21H25N3O3.C13H19NO.C10H9F3N2O3.C4H9.Li/c1-14-7-8-19(16-5-4-6-18(10-16)27-3)24(13-14)21(26)20(25)23-17-9-15(2)11-22-12-17;1-10-6-7-13(14-9-10)11-4-3-5-12(8-11)15-2;1-6-2-7(4-14-3-6)15-8(16)9(17)18-5-10(11,12)13;1-3-4-2;/h4-6,9-12,14,19H,7-8,13H2,1-3H3,(H,23,25);3-5,8,10,13-14H,6-7,9H2,1-2H3;2-4H,5H2,1H3,(H,15,16);1,3-4H2,2H3;/q;;;-1;+1/t14-,19+;;;;/m1..../s1
InChIKeyIBKCNSXGRPLIQM-UYGMIGOLSA-N
XLogP6.15
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.99
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate with MolForge

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Related Compounds

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CID 117845931
(3S)-3-(3,5-difluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-(2-phenoxyacetyl)piperazin-2-yl]ethyl]-3-pyridyl]-3-(4-fluorophenyl)propanamide
CID 117846810
1-[1-[3-(1-Acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea
CID 68796081
[1-[[3-[4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butoxy]phenyl]methyl]pyrrolidin-3-yl] N-methyl-N-pyridin-3-ylcarbamate
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N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[5-(methylamino)pyridin-3-yl]phenoxy]acetamide
CID 76072105
(3S)-3-(3-fluoro-5-methylphenyl)-N-[5-fluoro-4-[2-[(2S)-1-(2-phenoxyacetyl)piperazin-2-yl]ethyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide
CID 117855285
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CID 123349764
2-(biphenyl-3-yloxy)-N-[1-({1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methyl)piperidin-4-yl]acetamide, acetate salt
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CID 137423682
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Frequently Asked Questions

What is the IUPAC name of lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate?
The IUPAC name of lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate (CID 165027889) is lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate.
What is the SMILES notation for lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate?
The canonical SMILES for lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate is COc1cccc(C2CCC(C)CN2)c1.COc1cccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C)c2)c1.Cc1cncc(NC(=O)C(=O)OCC(F)(F)F)c1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate?
The InChIKey is IBKCNSXGRPLIQM-UYGMIGOLSA-N. The full InChI is InChI=1S/C21H25N3O3.C13H19NO.C10H9F3N2O3.C4H9.Li/c1-14-7-8-19(16-5-4-6-18(10-16)27-3)24(13-14)21(26)20(25)23-17-9-15(2)11-22-12-17;1-10-6-7-13(14-9-10)11-4-3-5-12(8-11)15-2;1-6-2-7(4-14-3-6)15-8(16)9(17)18-5-10(11,12)13;1-3-4-2;/h4-6,9-12,14,19H,7-8,13H2,1-3H3,(H,23,25);3-5,8,10,13-14H,6-7,9H2,1-2H3;2-4H,5H2,1H3,(H,15,16);1,3-4H2,2H3;/q;;;-1;+1/t14-,19+;;;;/m1..../s1.
What are the key properties of lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate?
lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate has a molecular weight of 898.99 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;2-(3-methoxyphenyl)-5-methylpiperidine;2-[(2S,5R)-2-(3-methoxyphenyl)-5-methylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(5-methyl-3-pyridinyl)amino]-2-oxoacetate is sourced from PubChem (CID 165027889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).