lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride

C54H62ClF12LiN12O3 — CID 158487151

IUPAClithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F.N#Cc1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.O=C([O-])CCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1.[Cl-].[Li+]
InChIInChI=1S/C27H30F6N6O.C14H18F3N3O2.C13H14F3N3.ClH.Li/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33;15-14(16,17)11-3-4-12(18-10-11)20-8-6-19(7-9-20)5-1-2-13(21)22;14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10;;/h3-6,16,18,21,36H,1-2,7-15H2;3-4,10H,1-2,5-9H2,(H,21,22);1-2,7,10,18-19H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyKOHAFVLWKRKIEG-UHFFFAOYSA-M
MW1197.54 g/mol
LogP1.47
Rot. Bonds14

About lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride

lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride (PubChem CID 158487151) has the molecular formula C54H62ClF12LiN12O3 and a molecular weight of 1197.54 g/mol. Its IUPAC name is lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride.

Molecular Properties

Compound Namelithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride
PubChem CID158487151
Molecular FormulaC54H62ClF12LiN12O3
Molecular Weight1197.54 g/mol
Exact Mass1196.47
IUPAC Namelithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F.N#Cc1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.O=C([O-])CCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1.[Cl-].[Li+]
InChIInChI=1S/C27H30F6N6O.C14H18F3N3O2.C13H14F3N3.ClH.Li/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33;15-14(16,17)11-3-4-12(18-10-11)20-8-6-19(7-9-20)5-1-2-13(21)22;14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10;;/h3-6,16,18,21,36H,1-2,7-15H2;3-4,10H,1-2,5-9H2,(H,21,22);1-2,7,10,18-19H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyKOHAFVLWKRKIEG-UHFFFAOYSA-M
XLogP1.47
TPSA187.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.54
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(5-Methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576152
4-[[1-[3-[4-(5-Methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58577018
4-[[1-[4-[4-(5-Chloropyridin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58577169
2-Trifluoromethyl-4-(1-{4-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyryl}-piperidin-4-ylamino)-benzonitrile
CID 58577219
6-[4-[3-[4-[4-Cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 70821846
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide
CID 87099772
2-(Trifluoromethyl)-4-[[1-[3-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]amino]benzonitrile
CID 89025334
4-[(4-Ethylcyclohexyl)amino]-2-(trifluoromethyl)benzonitrile;propane;1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 144108108
Ethane;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile
CID 144994221
lithium;6-nitro-N-piperidin-1-ium-4-ylpyridin-3-amine;1-[4-[(6-nitro-3-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 157620656
lithium;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;1-[4-[(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 157692489
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

Frequently Asked Questions

What is the IUPAC name of lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride?
The IUPAC name of lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride (CID 158487151) is lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride.
What is the SMILES notation for lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride?
The canonical SMILES for lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride is N#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1C(F)(F)F.N#Cc1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.O=C([O-])CCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1.[Cl-].[Li+].
What is the InChIKey of lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride?
The InChIKey is KOHAFVLWKRKIEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30F6N6O.C14H18F3N3O2.C13H14F3N3.ClH.Li/c28-26(29,30)20-4-6-24(35-18-20)38-14-12-37(13-15-38)9-1-2-25(40)39-10-7-21(8-11-39)36-22-5-3-19(17-34)23(16-22)27(31,32)33;15-14(16,17)11-3-4-12(18-10-11)20-8-6-19(7-9-20)5-1-2-13(21)22;14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10;;/h3-6,16,18,21,36H,1-2,7-15H2;3-4,10H,1-2,5-9H2,(H,21,22);1-2,7,10,18-19H,3-6H2;1H;/q;;;;+1/p-1.
What are the key properties of lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride?
lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride has a molecular weight of 1197.54 g/mol, XLogP of 1.47, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-(trifluoromethyl)-4-[[1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzonitrile;chloride is sourced from PubChem (CID 158487151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).