lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide

C97H106Cl2F5LiN12O13 — CID 161394123

IUPAClithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide
SMILESCO.COC(=O)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.NC1CCCCC1.Nc1ccc(F)cc1.O=C(NC1CCCCC1)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)nc2)CCC1.O=C(O)C1(c2ccc(Cl)nc2)CCC1.O=C(O)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.[Li+].[OH-]
InChIInChI=1S/C23H26FN3O2.C18H17FN2O3.C17H15FN2O3.C16H14ClFN2O.C10H10ClNO2.C6H6FN.C6H13N.CH4O.Li.H2O/c24-17-8-10-19(11-9-17)27-22(29)23(13-4-14-23)16-7-12-20(25-15-16)21(28)26-18-5-2-1-3-6-18;1-24-16(22)15-8-3-12(11-20-15)18(9-2-10-18)17(23)21-14-6-4-13(19)5-7-14;18-12-3-5-13(6-4-12)20-16(23)17(8-1-9-17)11-2-7-14(15(21)22)19-10-11;17-14-7-2-11(10-19-14)16(8-1-9-16)15(21)20-13-5-3-12(18)4-6-13;11-8-3-2-7(6-12-8)10(9(13)14)4-1-5-10;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;1-2;;/h7-12,15,18H,1-6,13-14H2,(H,26,28)(H,27,29);3-8,11H,2,9-10H2,1H3,(H,21,23);2-7,10H,1,8-9H2,(H,20,23)(H,21,22);2-7,10H,1,8-9H2,(H,20,21);2-3,6H,1,4-5H2,(H,13,14);1-4H,8H2;6H,1-5,7H2;2H,1H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyVTJFCGAOPVFQAK-UHFFFAOYSA-M
MW1820.82 g/mol
LogP15.69
Rot. Bonds18

About lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide

lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide (PubChem CID 161394123) has the molecular formula C97H106Cl2F5LiN12O13 and a molecular weight of 1820.82 g/mol. Its IUPAC name is lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide
PubChem CID161394123
Molecular FormulaC97H106Cl2F5LiN12O13
Molecular Weight1820.82 g/mol
Exact Mass1818.75
IUPAC Namelithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide
SMILESCO.COC(=O)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.NC1CCCCC1.Nc1ccc(F)cc1.O=C(NC1CCCCC1)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)nc2)CCC1.O=C(O)C1(c2ccc(Cl)nc2)CCC1.O=C(O)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.[Li+].[OH-]
InChIInChI=1S/C23H26FN3O2.C18H17FN2O3.C17H15FN2O3.C16H14ClFN2O.C10H10ClNO2.C6H6FN.C6H13N.CH4O.Li.H2O/c24-17-8-10-19(11-9-17)27-22(29)23(13-4-14-23)16-7-12-20(25-15-16)21(28)26-18-5-2-1-3-6-18;1-24-16(22)15-8-3-12(11-20-15)18(9-2-10-18)17(23)21-14-6-4-13(19)5-7-14;18-12-3-5-13(6-4-12)20-16(23)17(8-1-9-17)11-2-7-14(15(21)22)19-10-11;17-14-7-2-11(10-19-14)16(8-1-9-16)15(21)20-13-5-3-12(18)4-6-13;11-8-3-2-7(6-12-8)10(9(13)14)4-1-5-10;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;1-2;;/h7-12,15,18H,1-6,13-14H2,(H,26,28)(H,27,29);3-8,11H,2,9-10H2,1H3,(H,21,23);2-7,10H,1,8-9H2,(H,20,23)(H,21,22);2-7,10H,1,8-9H2,(H,20,21);2-3,6H,1,4-5H2,(H,13,14);1-4H,8H2;6H,1-5,7H2;2H,1H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyVTJFCGAOPVFQAK-UHFFFAOYSA-M
XLogP15.69
TPSA413.12 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001820.82
LogP ≤ 515.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide?
The IUPAC name of lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide (CID 161394123) is lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide.
What is the SMILES notation for lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide?
The canonical SMILES for lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide is CO.COC(=O)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.NC1CCCCC1.Nc1ccc(F)cc1.O=C(NC1CCCCC1)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)nc2)CCC1.O=C(O)C1(c2ccc(Cl)nc2)CCC1.O=C(O)c1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1.[Li+].[OH-].
What is the InChIKey of lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide?
The InChIKey is VTJFCGAOPVFQAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26FN3O2.C18H17FN2O3.C17H15FN2O3.C16H14ClFN2O.C10H10ClNO2.C6H6FN.C6H13N.CH4O.Li.H2O/c24-17-8-10-19(11-9-17)27-22(29)23(13-4-14-23)16-7-12-20(25-15-16)21(28)26-18-5-2-1-3-6-18;1-24-16(22)15-8-3-12(11-20-15)18(9-2-10-18)17(23)21-14-6-4-13(19)5-7-14;18-12-3-5-13(6-4-12)20-16(23)17(8-1-9-17)11-2-7-14(15(21)22)19-10-11;17-14-7-2-11(10-19-14)16(8-1-9-16)15(21)20-13-5-3-12(18)4-6-13;11-8-3-2-7(6-12-8)10(9(13)14)4-1-5-10;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6;1-2;;/h7-12,15,18H,1-6,13-14H2,(H,26,28)(H,27,29);3-8,11H,2,9-10H2,1H3,(H,21,23);2-7,10H,1,8-9H2,(H,20,23)(H,21,22);2-7,10H,1,8-9H2,(H,20,21);2-3,6H,1,4-5H2,(H,13,14);1-4H,8H2;6H,1-5,7H2;2H,1H3;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide?
lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide has a molecular weight of 1820.82 g/mol, XLogP of 15.69, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(6-chloro-3-pyridinyl)cyclobutane-1-carboxylic acid;1-(6-chloro-3-pyridinyl)-N-(4-fluorophenyl)cyclobutane-1-carboxamide;cyclohexanamine;N-cyclohexyl-5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxamide;4-fluoroaniline;5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylic acid;methanol;methyl 5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]pyridine-2-carboxylate;hydroxide is sourced from PubChem (CID 161394123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).