tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride

C89H114Cl2F12N18O7 — CID 167662377

About tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride

tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride (PubChem CID 167662377) has the molecular formula C89H114Cl2F12N18O7 and a molecular weight of 1846.89 g/mol. Its IUPAC name is tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride
• PubChem CID: 167662377
• Molecular Formula: C89H114Cl2F12N18O7
• Molecular Weight: 1846.89 g/mol
• Exact Mass: 1844.83
• IUPAC Name: tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride
• SMILES: C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)nc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.FC(F)(F)c1ccc(CCl)cn1.N#CC1(Cc2ccc(C(F)(F)F)nc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)nc2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
• InChI: InChI=1S/C23H19F3N6O.C18H22F3N3O2.C13H14F3N3.C11H18N2O2.C10H7N3O2.C7H5ClF3N.7CH4.ClH/c24-23(25,26)19-4-3-16(13-30-19)12-22(14-27)6-10-32(11-7-22)21(33)17-2-1-8-29-20(17)18-5-9-28-15-31-18;1-16(2,3)26-15(25)24-8-6-17(12-22,7-9-24)10-13-4-5-14(23-11-13)18(19,20)21;14-13(15,16)11-2-1-10(8-19-11)7-12(9-17)3-5-18-6-4-12;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;8-3-5-1-2-6(12-4-5)7(9,10)11;;;;;;;;/h1-5,8-9,13,15H,6-7,10-12H2;4-5,11H,6-10H2,1-3H3;1-2,8,18H,3-7H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-2,4H,3H2;7*1H4;1H
• InChIKey: FFNZZUWFLXWFIC-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 352.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.89
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride?

The IUPAC name of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride (CID 167662377) is tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride.

What is the SMILES notation for tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride?

The canonical SMILES for tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride is C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)nc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.FC(F)(F)c1ccc(CCl)cn1.N#CC1(Cc2ccc(C(F)(F)F)nc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)nc2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1.

What is the InChIKey of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride?

The InChIKey is FFNZZUWFLXWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O.C18H22F3N3O2.C13H14F3N3.C11H18N2O2.C10H7N3O2.C7H5ClF3N.7CH4.ClH/c24-23(25,26)19-4-3-16(13-30-19)12-22(14-27)6-10-32(11-7-22)21(33)17-2-1-8-29-20(17)18-5-9-28-15-31-18;1-16(2,3)26-15(25)24-8-6-17(12-22,7-9-24)10-13-4-5-14(23-11-13)18(19,20)21;14-13(15,16)11-2-1-10(8-19-11)7-12(9-17)3-5-18-6-4-12;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;8-3-5-1-2-6(12-4-5)7(9,10)11;;;;;;;;/h1-5,8-9,13,15H,6-7,10-12H2;4-5,11H,6-10H2,1-3H3;1-2,8,18H,3-7H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-2,4H,3H2;7*1H4;1H.

What are the key properties of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride?

tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride has a molecular weight of 1846.89 g/mol, XLogP of 21.77, 11 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 167662377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).