tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile

C91H109ClF12N14O7 — CID 167604582

IUPACtert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.FC(F)(F)c1ccc(CCl)cc1.N#CC1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C24H20F3N5O.C19H23F3N2O2.C14H15F3N2.C11H18N2O2.C10H7N3O2.C8H6ClF3.5CH4/c25-24(26,27)18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20;1-17(2,3)26-16(25)24-10-8-18(13-23,9-11-24)12-14-4-6-15(7-5-14)19(20,21)22;15-14(16,17)12-3-1-11(2-4-12)9-13(10-18)5-7-19-8-6-13;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;9-5-6-1-3-7(4-2-6)8(10,11)12;;;;;/h1-7,10-11,16H,8-9,12-14H2;4-7H,8-12H2,1-3H3;1-4,19H,5-9H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-4H,5H2;5*1H4
InChIKeyKEYILTLQNPSOCK-UHFFFAOYSA-N
MW1774.39 g/mol
LogP22.49
Rot. Bonds11

About tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile

tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile (PubChem CID 167604582) has the molecular formula C91H109ClF12N14O7 and a molecular weight of 1774.39 g/mol. Its IUPAC name is tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Nametert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
PubChem CID167604582
Molecular FormulaC91H109ClF12N14O7
Molecular Weight1774.39 g/mol
Exact Mass1772.81
IUPAC Nametert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.FC(F)(F)c1ccc(CCl)cc1.N#CC1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1
InChIInChI=1S/C24H20F3N5O.C19H23F3N2O2.C14H15F3N2.C11H18N2O2.C10H7N3O2.C8H6ClF3.5CH4/c25-24(26,27)18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20;1-17(2,3)26-16(25)24-10-8-18(13-23,9-11-24)12-14-4-6-15(7-5-14)19(20,21)22;15-14(16,17)12-3-1-11(2-4-12)9-13(10-18)5-7-19-8-6-13;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;9-5-6-1-3-7(4-2-6)8(10,11)12;;;;;/h1-7,10-11,16H,8-9,12-14H2;4-7H,8-12H2,1-3H3;1-4,19H,5-9H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-4H,5H2;5*1H4
InChIKeyKEYILTLQNPSOCK-UHFFFAOYSA-N
XLogP22.49
TPSA301.22 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.39
LogP ≤ 522.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile (CID 167604582) is tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile is C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.FC(F)(F)c1ccc(CCl)cc1.N#CC1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2)CCNCC1.O=C(O)c1cccnc1-c1ccncn1.
What is the InChIKey of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is KEYILTLQNPSOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O.C19H23F3N2O2.C14H15F3N2.C11H18N2O2.C10H7N3O2.C8H6ClF3.5CH4/c25-24(26,27)18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20;1-17(2,3)26-16(25)24-10-8-18(13-23,9-11-24)12-14-4-6-15(7-5-14)19(20,21)22;15-14(16,17)12-3-1-11(2-4-12)9-13(10-18)5-7-19-8-6-13;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;9-5-6-1-3-7(4-2-6)8(10,11)12;;;;;/h1-7,10-11,16H,8-9,12-14H2;4-7H,8-12H2,1-3H3;1-4,19H,5-9H2;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-4H,5H2;5*1H4.
What are the key properties of tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 1774.39 g/mol, XLogP of 22.49, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;1-(chloromethyl)-4-(trifluoromethyl)benzene;methane;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 167604582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).