lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide

C51H49Cl4F6LiN4O9 — CID 157190996

IUPAClithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide
SMILESCOC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4ccc(OC(F)(F)F)cc4n3C)c2Cl)CC1.Cn1c(Cc2c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3)c2Cl)cc2ccc(OC(F)(F)F)cc21.[Li+].[OH-]
InChIInChI=1S/C26H25Cl2F3N2O4.C25H23Cl2F3N2O4.Li.H2O/c1-32-17(12-16-3-4-18(14-22(16)32)37-26(29,30)31)13-20-21(27)6-5-19(24(20)28)25(35)33-9-7-15(8-10-33)11-23(34)36-2;1-31-16(11-15-2-3-17(13-21(15)31)36-25(28,29)30)12-19-20(26)5-4-18(23(19)27)24(35)32-8-6-14(7-9-32)10-22(33)34;;/h3-6,12,14-15H,7-11,13H2,1-2H3;2-5,11,13-14H,6-10,12H2,1H3,(H,33,34);;1H2/q;;+1;/p-1
InChIKeyMJNNKIGWYNGBEY-UHFFFAOYSA-M
MW1124.71 g/mol
LogP9.52
Rot. Bonds12

About lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide

lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide (PubChem CID 157190996) has the molecular formula C51H49Cl4F6LiN4O9 and a molecular weight of 1124.71 g/mol. Its IUPAC name is lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide
PubChem CID157190996
Molecular FormulaC51H49Cl4F6LiN4O9
Molecular Weight1124.71 g/mol
Exact Mass1122.23
IUPAC Namelithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide
SMILESCOC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4ccc(OC(F)(F)F)cc4n3C)c2Cl)CC1.Cn1c(Cc2c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3)c2Cl)cc2ccc(OC(F)(F)F)cc21.[Li+].[OH-]
InChIInChI=1S/C26H25Cl2F3N2O4.C25H23Cl2F3N2O4.Li.H2O/c1-32-17(12-16-3-4-18(14-22(16)32)37-26(29,30)31)13-20-21(27)6-5-19(24(20)28)25(35)33-9-7-15(8-10-33)11-23(34)36-2;1-31-16(11-15-2-3-17(13-21(15)31)36-25(28,29)30)12-19-20(26)5-4-18(23(19)27)24(35)32-8-6-14(7-9-32)10-22(33)34;;/h3-6,12,14-15H,7-11,13H2,1-2H3;2-5,11,13-14H,6-10,12H2,1H3,(H,33,34);;1H2/q;;+1;/p-1
InChIKeyMJNNKIGWYNGBEY-UHFFFAOYSA-M
XLogP9.52
TPSA162.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.71
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide?
The IUPAC name of lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide (CID 157190996) is lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide.
What is the SMILES notation for lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide?
The canonical SMILES for lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide is COC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4ccc(OC(F)(F)F)cc4n3C)c2Cl)CC1.Cn1c(Cc2c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3)c2Cl)cc2ccc(OC(F)(F)F)cc21.[Li+].[OH-].
What is the InChIKey of lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide?
The InChIKey is MJNNKIGWYNGBEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25Cl2F3N2O4.C25H23Cl2F3N2O4.Li.H2O/c1-32-17(12-16-3-4-18(14-22(16)32)37-26(29,30)31)13-20-21(27)6-5-19(24(20)28)25(35)33-9-7-15(8-10-33)11-23(34)36-2;1-31-16(11-15-2-3-17(13-21(15)31)36-25(28,29)30)12-19-20(26)5-4-18(23(19)27)24(35)32-8-6-14(7-9-32)10-22(33)34;;/h3-6,12,14-15H,7-11,13H2,1-2H3;2-5,11,13-14H,6-10,12H2,1H3,(H,33,34);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide?
lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide has a molecular weight of 1124.71 g/mol, XLogP of 9.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetic acid;methyl 2-[1-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethoxy)indol-2-yl]methyl]benzoyl]piperidin-4-yl]acetate;hydroxide is sourced from PubChem (CID 157190996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).