lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride

C62H82ClF6LiN10O3 — CID 161137391

IUPAClithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride
SMILESCC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.CC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)[O-].N#Cc1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
InChIInChI=1S/C31H40F3N5O.C18H28N2O2.C13H14F3N3.ClH.Li/c1-22(21-37-15-17-38(18-16-37)27-9-6-24(7-10-27)30(2,3)4)29(40)39-13-11-25(12-14-39)36-26-8-5-23(20-35)28(19-26)31(32,33)34;1-14(17(21)22)13-19-9-11-20(12-10-19)16-7-5-15(6-8-16)18(2,3)4;14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10;;/h5-10,19,22,25,36H,11-18,21H2,1-4H3;5-8,14H,9-13H2,1-4H3,(H,21,22);1-2,7,10,18-19H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyWAPLXRIRICDKBN-UHFFFAOYSA-M
MW1171.79 g/mol
LogP2.95
Rot. Bonds12

About lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride

lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride (PubChem CID 161137391) has the molecular formula C62H82ClF6LiN10O3 and a molecular weight of 1171.79 g/mol. Its IUPAC name is lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride.

Molecular Properties

Compound Namelithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride
PubChem CID161137391
Molecular FormulaC62H82ClF6LiN10O3
Molecular Weight1171.79 g/mol
Exact Mass1170.63
IUPAC Namelithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride
SMILESCC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.CC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)[O-].N#Cc1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
InChIInChI=1S/C31H40F3N5O.C18H28N2O2.C13H14F3N3.ClH.Li/c1-22(21-37-15-17-38(18-16-37)27-9-6-24(7-10-27)30(2,3)4)29(40)39-13-11-25(12-14-39)36-26-8-5-23(20-35)28(19-26)31(32,33)34;1-14(17(21)22)13-19-9-11-20(12-10-19)16-7-5-15(6-8-16)18(2,3)4;14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10;;/h5-10,19,22,25,36H,11-18,21H2,1-4H3;5-8,14H,9-13H2,1-4H3,(H,21,22);1-2,7,10,18-19H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyWAPLXRIRICDKBN-UHFFFAOYSA-M
XLogP2.95
TPSA161.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.79
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride with MolForge

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Related Compounds

2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
CID 58576246
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
CID 160640539
2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride
CID 159859731
lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
CID 58576928
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 160891612
2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 118281147
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 70645036
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188

Frequently Asked Questions

What is the IUPAC name of lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride?
The IUPAC name of lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride (CID 161137391) is lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride.
What is the SMILES notation for lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride?
The canonical SMILES for lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride is CC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.CC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)[O-].N#Cc1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+].
What is the InChIKey of lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride?
The InChIKey is WAPLXRIRICDKBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H40F3N5O.C18H28N2O2.C13H14F3N3.ClH.Li/c1-22(21-37-15-17-38(18-16-37)27-9-6-24(7-10-27)30(2,3)4)29(40)39-13-11-25(12-14-39)36-26-8-5-23(20-35)28(19-26)31(32,33)34;1-14(17(21)22)13-19-9-11-20(12-10-19)16-7-5-15(6-8-16)18(2,3)4;14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10;;/h5-10,19,22,25,36H,11-18,21H2,1-4H3;5-8,14H,9-13H2,1-4H3,(H,21,22);1-2,7,10,18-19H,3-6H2;1H;/q;;;;+1/p-1.
What are the key properties of lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride?
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride has a molecular weight of 1171.79 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride is sourced from PubChem (CID 161137391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).