sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide

C108H146ClF12N12NaO9 — CID 160685838

IUPACsodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C(F)(F)F)cn1)C1CCCCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C(F)(F)F)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(C(F)(F)F)cn2)c1.FC(F)(F)c1ccc(Cl)nc1.[Na+].[OH-]
InChIInChI=1S/C28H38F3N3O2.2C26H34F3N3O2.C22H36N2O2.C6H3ClF3N.Na.H2O/c1-5-36-27(35)15-20(4)21-11-13-25(34(18-19(2)3)23-9-7-6-8-10-23)24(16-21)33-26-14-12-22(17-32-26)28(29,30)31;2*1-17(2)16-32(21-7-5-4-6-8-21)23-11-9-19(18(3)13-25(33)34)14-22(23)31-24-12-10-20(15-30-24)26(27,28)29;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;7-5-2-1-4(3-11-5)6(8,9)10;;/h11-14,16-17,19-20,23H,5-10,15,18H2,1-4H3,(H,32,33);2*9-12,14-15,17-18,21H,4-8,13,16H2,1-3H3,(H,30,31)(H,33,34);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-3H;;1H2/q;;;;;+1;/p-1/t20-;2*18-;17-;;;/m1111.../s1
InChIKeyROTDXGPCKXLKMG-GIAKILJASA-M
MW2042.85 g/mol
LogP26.83
Rot. Bonds36

About sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide

sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide (PubChem CID 160685838) has the molecular formula C108H146ClF12N12NaO9 and a molecular weight of 2042.85 g/mol. Its IUPAC name is sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide.

Molecular Properties

Compound Namesodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide
PubChem CID160685838
Molecular FormulaC108H146ClF12N12NaO9
Molecular Weight2042.85 g/mol
Exact Mass2041.07
IUPAC Namesodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C(F)(F)F)cn1)C1CCCCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C(F)(F)F)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(C(F)(F)F)cn2)c1.FC(F)(F)c1ccc(Cl)nc1.[Na+].[OH-]
InChIInChI=1S/C28H38F3N3O2.2C26H34F3N3O2.C22H36N2O2.C6H3ClF3N.Na.H2O/c1-5-36-27(35)15-20(4)21-11-13-25(34(18-19(2)3)23-9-7-6-8-10-23)24(16-21)33-26-14-12-22(17-32-26)28(29,30)31;2*1-17(2)16-32(21-7-5-4-6-8-21)23-11-9-19(18(3)13-25(33)34)14-22(23)31-24-12-10-20(15-30-24)26(27,28)29;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;7-5-2-1-4(3-11-5)6(8,9)10;;/h11-14,16-17,19-20,23H,5-10,15,18H2,1-4H3,(H,32,33);2*9-12,14-15,17-18,21H,4-8,13,16H2,1-3H3,(H,30,31)(H,33,34);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-3H;;1H2/q;;;;;+1;/p-1/t20-;2*18-;17-;;;/m1111.../s1
InChIKeyROTDXGPCKXLKMG-GIAKILJASA-M
XLogP26.83
TPSA283.83 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002042.85
LogP ≤ 526.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide?
The IUPAC name of sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide (CID 160685838) is sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide.
What is the SMILES notation for sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide?
The canonical SMILES for sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide is CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C(F)(F)F)cn1)C1CCCCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C(F)(F)F)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(C(F)(F)F)cn2)c1.FC(F)(F)c1ccc(Cl)nc1.[Na+].[OH-].
What is the InChIKey of sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide?
The InChIKey is ROTDXGPCKXLKMG-GIAKILJASA-M. The full InChI is InChI=1S/C28H38F3N3O2.2C26H34F3N3O2.C22H36N2O2.C6H3ClF3N.Na.H2O/c1-5-36-27(35)15-20(4)21-11-13-25(34(18-19(2)3)23-9-7-6-8-10-23)24(16-21)33-26-14-12-22(17-32-26)28(29,30)31;2*1-17(2)16-32(21-7-5-4-6-8-21)23-11-9-19(18(3)13-25(33)34)14-22(23)31-24-12-10-20(15-30-24)26(27,28)29;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;7-5-2-1-4(3-11-5)6(8,9)10;;/h11-14,16-17,19-20,23H,5-10,15,18H2,1-4H3,(H,32,33);2*9-12,14-15,17-18,21H,4-8,13,16H2,1-3H3,(H,30,31)(H,33,34);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-3H;;1H2/q;;;;;+1;/p-1/t20-;2*18-;17-;;;/m1111.../s1.
What are the key properties of sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide?
sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide has a molecular weight of 2042.85 g/mol, XLogP of 26.83, 36 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide is sourced from PubChem (CID 160685838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).