1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

C90H108BrClF13N11O5 — CID 167636784

IUPAC1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2F)CC1.Cc1ccc(CBr)c(F)c1.Cl.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCNCC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H20F4N4O.C19H22F4N2O2.C14H14F4N2.C11H8N2O2.C8H8BrF.C7H11N.6CH4.ClH/c26-21-14-19(25(27,28)29)4-3-18(21)15-24(16-30)7-12-33(13-8-24)23(34)20-2-1-9-32-22(20)17-5-10-31-11-6-17;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-14(10-15(13)20)19(21,22)23;15-12-7-11(14(16,17)18)2-1-10(12)8-13(9-19)3-5-20-6-4-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;1-6-2-3-7(5-9)8(10)4-6;8-6-7-4-2-1-3-5-7;;;;;;;/h1-6,9-11,14H,7-8,12-13,15H2;4-5,10H,6-9,11H2,1-3H3;1-2,7,20H,3-6,8H2;1-7H,(H,14,15);2-4H,5H2,1H3;7H,1-5H2;6*1H4;1H
InChIKeyCMVBMXHZDXOPFA-UHFFFAOYSA-N
MW1786.26 g/mol
LogP24.70
Rot. Bonds11

About 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167636784) has the molecular formula C90H108BrClF13N11O5 and a molecular weight of 1786.26 g/mol. Its IUPAC name is 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
PubChem CID167636784
Molecular FormulaC90H108BrClF13N11O5
Molecular Weight1786.26 g/mol
Exact Mass1783.72
IUPAC Name1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2F)CC1.Cc1ccc(CBr)c(F)c1.Cl.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCNCC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C25H20F4N4O.C19H22F4N2O2.C14H14F4N2.C11H8N2O2.C8H8BrF.C7H11N.6CH4.ClH/c26-21-14-19(25(27,28)29)4-3-18(21)15-24(16-30)7-12-33(13-8-24)23(34)20-2-1-9-32-22(20)17-5-10-31-11-6-17;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-14(10-15(13)20)19(21,22)23;15-12-7-11(14(16,17)18)2-1-10(12)8-13(9-19)3-5-20-6-4-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;1-6-2-3-7(5-9)8(10)4-6;8-6-7-4-2-1-3-5-7;;;;;;;/h1-6,9-11,14H,7-8,12-13,15H2;4-5,10H,6-9,11H2,1-3H3;1-2,7,20H,3-6,8H2;1-7H,(H,14,15);2-4H,5H2,1H3;7H,1-5H2;6*1H4;1H
InChIKeyCMVBMXHZDXOPFA-UHFFFAOYSA-N
XLogP24.70
TPSA245.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.26
LogP ≤ 524.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;cyclopropanamine;4-(cyclopropylamino)-1-(5-fluoro-2-pyridinyl)cyclohexane-1-carbonitrile;2-(5-fluoro-2-pyridinyl)acetonitrile;1-(5-fluoro-2-pyridinyl)-4-oxocyclohexane-1-carbonitrile;methyl 5-cyano-5-(5-fluoro-2-pyridinyl)-2-oxocyclohexane-1-carboxylate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
CID 157807955
4-(Bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167532651
2-(Bromomethyl)-1-fluoro-4-(trifluoromethyl)benzene;tert-butyl 4-cyanocyclohexane-1-carboxylate;tert-butyl 4-cyano-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167537246
4-[[2-Fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167538547
4-[(2,6-Difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167542608
Methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167548409
Methane;4-(pyridin-2-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-2-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167561485
1-(Bromomethyl)-2-fluoro-3-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167576289
4-[[2-Fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167584218
Methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167587599
1-(Bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167589455
4-[[4-Fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167590591

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167636784) is 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(C(F)(F)F)cc2F)CC1.Cc1ccc(CBr)c(F)c1.Cl.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2ccc(C(F)(F)F)cc2F)CCNCC1.N#CC1CCCCC1.O=C(O)c1cccnc1-c1ccncc1.
What is the InChIKey of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is CMVBMXHZDXOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O.C19H22F4N2O2.C14H14F4N2.C11H8N2O2.C8H8BrF.C7H11N.6CH4.ClH/c26-21-14-19(25(27,28)29)4-3-18(21)15-24(16-30)7-12-33(13-8-24)23(34)20-2-1-9-32-22(20)17-5-10-31-11-6-17;1-17(2,3)27-16(26)25-8-6-18(12-24,7-9-25)11-13-4-5-14(10-15(13)20)19(21,22)23;15-12-7-11(14(16,17)18)2-1-10(12)8-13(9-19)3-5-20-6-4-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;1-6-2-3-7(5-9)8(10)4-6;8-6-7-4-2-1-3-5-7;;;;;;;/h1-6,9-11,14H,7-8,12-13,15H2;4-5,10H,6-9,11H2,1-3H3;1-2,7,20H,3-6,8H2;1-7H,(H,14,15);2-4H,5H2,1H3;7H,1-5H2;6*1H4;1H.
What are the key properties of 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?
1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1786.26 g/mol, XLogP of 24.70, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-fluoro-4-methylbenzene;tert-butyl 4-cyano-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate;cyclohexanecarbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167636784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).