lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate

C38H43Cl2F6LiN8O6 — CID 167709648

IUPAClithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate
SMILESCCOC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2N)C(c2ccc(Cl)cc2)C1.Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1.O.[Li+].[OH-]
InChIInChI=1S/C20H22ClF3N4O2.C18H18ClF3N4O2.Li.2H2O/c1-2-30-18(29)12-27-7-8-28(17(11-27)13-3-5-15(21)6-4-13)19-16(25)9-14(10-26-19)20(22,23)24;19-13-3-1-11(2-4-13)15-9-25(10-16(27)28)5-6-26(15)17-14(23)7-12(8-24-17)18(20,21)22;;;/h3-6,9-10,17H,2,7-8,11-12,25H2,1H3;1-4,7-8,15H,5-6,9-10,23H2,(H,27,28);;2*1H2/q;;+1;;/p-1
InChIKeyQXYDMYCDXNNTCZ-UHFFFAOYSA-M
MW899.65 g/mol
LogP3.05
Rot. Bonds9

About lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate

lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate (PubChem CID 167709648) has the molecular formula C38H43Cl2F6LiN8O6 and a molecular weight of 899.65 g/mol. Its IUPAC name is lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate
PubChem CID167709648
Molecular FormulaC38H43Cl2F6LiN8O6
Molecular Weight899.65 g/mol
Exact Mass898.27
IUPAC Namelithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate
SMILESCCOC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2N)C(c2ccc(Cl)cc2)C1.Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1.O.[Li+].[OH-]
InChIInChI=1S/C20H22ClF3N4O2.C18H18ClF3N4O2.Li.2H2O/c1-2-30-18(29)12-27-7-8-28(17(11-27)13-3-5-15(21)6-4-13)19-16(25)9-14(10-26-19)20(22,23)24;19-13-3-1-11(2-4-13)15-9-25(10-16(27)28)5-6-26(15)17-14(23)7-12(8-24-17)18(20,21)22;;;/h3-6,9-10,17H,2,7-8,11-12,25H2,1H3;1-4,7-8,15H,5-6,9-10,23H2,(H,27,28);;2*1H2/q;;+1;;/p-1
InChIKeyQXYDMYCDXNNTCZ-UHFFFAOYSA-M
XLogP3.05
TPSA215.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.65
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate?
The IUPAC name of lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate (CID 167709648) is lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate.
What is the SMILES notation for lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate?
The canonical SMILES for lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate is CCOC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2N)C(c2ccc(Cl)cc2)C1.Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1.O.[Li+].[OH-].
What is the InChIKey of lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate?
The InChIKey is QXYDMYCDXNNTCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22ClF3N4O2.C18H18ClF3N4O2.Li.2H2O/c1-2-30-18(29)12-27-7-8-28(17(11-27)13-3-5-15(21)6-4-13)19-16(25)9-14(10-26-19)20(22,23)24;19-13-3-1-11(2-4-13)15-9-25(10-16(27)28)5-6-26(15)17-14(23)7-12(8-24-17)18(20,21)22;;;/h3-6,9-10,17H,2,7-8,11-12,25H2,1H3;1-4,7-8,15H,5-6,9-10,23H2,(H,27,28);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate?
lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate has a molecular weight of 899.65 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid;ethyl 2-[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetate;hydroxide;hydrate is sourced from PubChem (CID 167709648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).