benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen

C36H44Cl2N4O2 — CID 162099110

IUPACbenzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen
SMILESC.C.C.CN1CCC(c2ccc(Cl)cc2C#N)CC1.N#Cc1cc(Cl)ccc1C1C=CN(C(=O)OCc2ccccc2)C=C1.[H][H]
InChIInChI=1S/C20H15ClN2O2.C13H15ClN2.3CH4.H2/c21-18-6-7-19(17(12-18)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15;1-16-6-4-10(5-7-16)13-3-2-12(14)8-11(13)9-15;;;;/h1-12,16H,14H2;2-3,8,10H,4-7H2,1H3;3*1H4;1H
InChIKeyZEQIVPFOHDZTGM-UHFFFAOYSA-N
MW635.68 g/mol
LogP10.15
Rot. Bonds4

About benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen

benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen (PubChem CID 162099110) has the molecular formula C36H44Cl2N4O2 and a molecular weight of 635.68 g/mol. Its IUPAC name is benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen
PubChem CID162099110
Molecular FormulaC36H44Cl2N4O2
Molecular Weight635.68 g/mol
Exact Mass634.28
IUPAC Namebenzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen
SMILESC.C.C.CN1CCC(c2ccc(Cl)cc2C#N)CC1.N#Cc1cc(Cl)ccc1C1C=CN(C(=O)OCc2ccccc2)C=C1.[H][H]
InChIInChI=1S/C20H15ClN2O2.C13H15ClN2.3CH4.H2/c21-18-6-7-19(17(12-18)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15;1-16-6-4-10(5-7-16)13-3-2-12(14)8-11(13)9-15;;;;/h1-12,16H,14H2;2-3,8,10H,4-7H2,1H3;3*1H4;1H
InChIKeyZEQIVPFOHDZTGM-UHFFFAOYSA-N
XLogP10.15
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate
CID 159845698
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969438
benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
CID 20548879
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
benzyl 2-cyanopyrazolidine-1-carboxylate
CID 11564880
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59044320
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate
CID 22029167

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen?
The IUPAC name of benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen (CID 162099110) is benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen.
What is the SMILES notation for benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen?
The canonical SMILES for benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen is C.C.C.CN1CCC(c2ccc(Cl)cc2C#N)CC1.N#Cc1cc(Cl)ccc1C1C=CN(C(=O)OCc2ccccc2)C=C1.[H][H].
What is the InChIKey of benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen?
The InChIKey is ZEQIVPFOHDZTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2.C13H15ClN2.3CH4.H2/c21-18-6-7-19(17(12-18)13-22)16-8-10-23(11-9-16)20(24)25-14-15-4-2-1-3-5-15;1-16-6-4-10(5-7-16)13-3-2-12(14)8-11(13)9-15;;;;/h1-12,16H,14H2;2-3,8,10H,4-7H2,1H3;3*1H4;1H.
What are the key properties of benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen?
benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen has a molecular weight of 635.68 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate;5-chloro-2-(1-methylpiperidin-4-yl)benzonitrile;methane;molecular hydrogen is sourced from PubChem (CID 162099110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).