1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid

C71H77BrF6N12O6 — CID 167704696

IUPAC1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid
SMILESC.C.C.C.FC(F)(F)Oc1ccc(CBr)cc1.N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCNCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H21F3N4O2.C17H16N4O.C11H8N2O2.C8H6BrF3O.C6H10N2.4CH4/c26-25(27,28)34-20-5-3-18(4-6-20)16-24(17-29)9-14-32(15-10-24)23(33)21-2-1-11-31-22(21)19-7-12-30-13-8-19;18-12-13-5-10-21(11-6-13)17(22)15-2-1-7-20-16(15)14-3-8-19-9-4-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12;7-5-6-1-3-8-4-2-6;;;;/h1-8,11-13H,9-10,14-16H2;1-4,7-9,13H,5-6,10-11H2;1-7H,(H,14,15);1-4H,5H2;6,8H,1-4H2;4*1H4
InChIKeyYXSFGXBJKRTWHF-UHFFFAOYSA-N
MW1388.37 g/mol
LogP15.93
Rot. Bonds11

About 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid

1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid (PubChem CID 167704696) has the molecular formula C71H77BrF6N12O6 and a molecular weight of 1388.37 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid
PubChem CID167704696
Molecular FormulaC71H77BrF6N12O6
Molecular Weight1388.37 g/mol
Exact Mass1386.52
IUPAC Name1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid
SMILESC.C.C.C.FC(F)(F)Oc1ccc(CBr)cc1.N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCNCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H21F3N4O2.C17H16N4O.C11H8N2O2.C8H6BrF3O.C6H10N2.4CH4/c26-25(27,28)34-20-5-3-18(4-6-20)16-24(17-29)9-14-32(15-10-24)23(33)21-2-1-11-31-22(21)19-7-12-30-13-8-19;18-12-13-5-10-21(11-6-13)17(22)15-2-1-7-20-16(15)14-3-8-19-9-4-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12;7-5-6-1-3-8-4-2-6;;;;/h1-8,11-13H,9-10,14-16H2;1-4,7-9,13H,5-6,10-11H2;1-7H,(H,14,15);1-4H,5H2;6,8H,1-4H2;4*1H4
InChIKeyYXSFGXBJKRTWHF-UHFFFAOYSA-N
XLogP15.93
TPSA257.12 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.37
LogP ≤ 515.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid?
The IUPAC name of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid (CID 167704696) is 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid?
The canonical SMILES for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid is C.C.C.C.FC(F)(F)Oc1ccc(CBr)cc1.N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1CCNCC1.O=C(O)c1cccnc1-c1ccncc1.
What is the InChIKey of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid?
The InChIKey is YXSFGXBJKRTWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2.C17H16N4O.C11H8N2O2.C8H6BrF3O.C6H10N2.4CH4/c26-25(27,28)34-20-5-3-18(4-6-20)16-24(17-29)9-14-32(15-10-24)23(33)21-2-1-11-31-22(21)19-7-12-30-13-8-19;18-12-13-5-10-21(11-6-13)17(22)15-2-1-7-20-16(15)14-3-8-19-9-4-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12;7-5-6-1-3-8-4-2-6;;;;/h1-8,11-13H,9-10,14-16H2;1-4,7-9,13H,5-6,10-11H2;1-7H,(H,14,15);1-4H,5H2;6,8H,1-4H2;4*1H4.
What are the key properties of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid?
1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid has a molecular weight of 1388.37 g/mol, XLogP of 15.93, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 167704696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).