lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride

C52H68ClF6LiN12O7 — CID 158355129

IUPAClithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride
SMILESCc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-].Cc1cc(NC2CC[NH2+]CC2)ncc1[N+](=O)[O-].O=C([O-])CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.[Cl-].[Li+]
InChIInChI=1S/C26H33F3N6O3.C15H19F3N2O2.C11H16N4O2.ClH.Li/c1-19-17-24(30-18-23(19)35(37)38)31-21-8-11-34(12-9-21)25(36)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29;16-15(17,18)12-3-5-13(6-4-12)20-10-8-19(9-11-20)7-1-2-14(21)22;1-8-6-11(13-7-10(8)15(16)17)14-9-2-4-12-5-3-9;;/h4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31);3-6H,1-2,7-11H2,(H,21,22);6-7,9,12H,2-5H2,1H3,(H,13,14);1H;/q;;;;+1/p-1
InChIKeyLMRABUWFEMPGGS-UHFFFAOYSA-M
MW1129.57 g/mol
LogP0.12
Rot. Bonds16

About lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride

lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride (PubChem CID 158355129) has the molecular formula C52H68ClF6LiN12O7 and a molecular weight of 1129.57 g/mol. Its IUPAC name is lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride.

Molecular Properties

Compound Namelithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride
PubChem CID158355129
Molecular FormulaC52H68ClF6LiN12O7
Molecular Weight1129.57 g/mol
Exact Mass1128.51
IUPAC Namelithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride
SMILESCc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-].Cc1cc(NC2CC[NH2+]CC2)ncc1[N+](=O)[O-].O=C([O-])CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.[Cl-].[Li+]
InChIInChI=1S/C26H33F3N6O3.C15H19F3N2O2.C11H16N4O2.ClH.Li/c1-19-17-24(30-18-23(19)35(37)38)31-21-8-11-34(12-9-21)25(36)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29;16-15(17,18)12-3-5-13(6-4-12)20-10-8-19(9-11-20)7-1-2-14(21)22;1-8-6-11(13-7-10(8)15(16)17)14-9-2-4-12-5-3-9;;/h4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31);3-6H,1-2,7-11H2,(H,21,22);6-7,9,12H,2-5H2,1H3,(H,13,14);1H;/q;;;;+1/p-1
InChIKeyLMRABUWFEMPGGS-UHFFFAOYSA-M
XLogP0.12
TPSA226.13 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.57
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride?
The IUPAC name of lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride (CID 158355129) is lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride.
What is the SMILES notation for lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride?
The canonical SMILES for lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride is Cc1cc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ncc1[N+](=O)[O-].Cc1cc(NC2CC[NH2+]CC2)ncc1[N+](=O)[O-].O=C([O-])CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.[Cl-].[Li+].
What is the InChIKey of lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride?
The InChIKey is LMRABUWFEMPGGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33F3N6O3.C15H19F3N2O2.C11H16N4O2.ClH.Li/c1-19-17-24(30-18-23(19)35(37)38)31-21-8-11-34(12-9-21)25(36)3-2-10-32-13-15-33(16-14-32)22-6-4-20(5-7-22)26(27,28)29;16-15(17,18)12-3-5-13(6-4-12)20-10-8-19(9-11-20)7-1-2-14(21)22;1-8-6-11(13-7-10(8)15(16)17)14-9-2-4-12-5-3-9;;/h4-7,17-18,21H,2-3,8-16H2,1H3,(H,30,31);3-6H,1-2,7-11H2,(H,21,22);6-7,9,12H,2-5H2,1H3,(H,13,14);1H;/q;;;;+1/p-1.
What are the key properties of lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride?
lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride has a molecular weight of 1129.57 g/mol, XLogP of 0.12, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-methyl-5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoate;chloride is sourced from PubChem (CID 158355129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).