chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

C53H62Cl2N8O3 — CID 158946453

IUPACchloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCCl.Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)c(C)[nH]1.Cc1nc(-c2cc(C(=O)O)c(C)cc2C)c(C)[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H28N4O.C14H16N2O2.C12H14N2.CH3Cl.ClH/c1-16-13-17(2)24(14-23(16)25-18(3)28-19(4)29-25)26(31)30-11-9-22(10-12-30)21-7-5-20(15-27)6-8-21;1-7-5-8(2)12(14(17)18)6-11(7)13-9(3)15-10(4)16-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-2;/h5-8,13-14,22H,9-12H2,1-4H3,(H,28,29);5-6H,1-4H3,(H,15,16)(H,17,18);1-4,12,14H,5-8H2;1H3;1H
InChIKeyCWTDZZSNIYXWSN-UHFFFAOYSA-N
MW930.04 g/mol
LogP11.51
Rot. Bonds6

About chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158946453) has the molecular formula C53H62Cl2N8O3 and a molecular weight of 930.04 g/mol. Its IUPAC name is chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Namechloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
PubChem CID158946453
Molecular FormulaC53H62Cl2N8O3
Molecular Weight930.04 g/mol
Exact Mass928.43
IUPAC Namechloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCCl.Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)c(C)[nH]1.Cc1nc(-c2cc(C(=O)O)c(C)cc2C)c(C)[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H28N4O.C14H16N2O2.C12H14N2.CH3Cl.ClH/c1-16-13-17(2)24(14-23(16)25-18(3)28-19(4)29-25)26(31)30-11-9-22(10-12-30)21-7-5-20(15-27)6-8-21;1-7-5-8(2)12(14(17)18)6-11(7)13-9(3)15-10(4)16-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-2;/h5-8,13-14,22H,9-12H2,1-4H3,(H,28,29);5-6H,1-4H3,(H,15,16)(H,17,18);1-4,12,14H,5-8H2;1H3;1H
InChIKeyCWTDZZSNIYXWSN-UHFFFAOYSA-N
XLogP11.51
TPSA174.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.04
LogP ≤ 511.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride with MolForge

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Related Compounds

4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030314
5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158297549
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride
CID 158534518
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-(4-ethylphenyl)piperidin-1-yl]methanone
CID 176753163
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 157234896
[2,4-dimethyl-5-[5-methyl-2-(oxan-4-yl)-1H-imidazol-4-yl]phenyl]-[4-[4-(methylamino)phenyl]piperidin-1-yl]methanone
CID 155312902

Frequently Asked Questions

What is the IUPAC name of chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The IUPAC name of chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158946453) is chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.
What is the SMILES notation for chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The canonical SMILES for chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is CCl.Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)c(C)[nH]1.Cc1nc(-c2cc(C(=O)O)c(C)cc2C)c(C)[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The InChIKey is CWTDZZSNIYXWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O.C14H16N2O2.C12H14N2.CH3Cl.ClH/c1-16-13-17(2)24(14-23(16)25-18(3)28-19(4)29-25)26(31)30-11-9-22(10-12-30)21-7-5-20(15-27)6-8-21;1-7-5-8(2)12(14(17)18)6-11(7)13-9(3)15-10(4)16-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-2;/h5-8,13-14,22H,9-12H2,1-4H3,(H,28,29);5-6H,1-4H3,(H,15,16)(H,17,18);1-4,12,14H,5-8H2;1H3;1H.
What are the key properties of chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 930.04 g/mol, XLogP of 11.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158946453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).