2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine

C43H49Cl2N9 — CID 157420167

IUPAC2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine
SMILESClc1ccc(C(CCN2CCN(Cc3cnc[nH]3)CC2)c2ccccn2)cc1.Clc1ccc(C(c2ccccn2)N2CCC(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C22H26ClN5.C21H23ClN4/c23-19-6-4-18(5-7-19)21(22-3-1-2-9-25-22)8-10-27-11-13-28(14-12-27)16-20-15-24-17-26-20;22-18-6-4-17(5-7-18)21(20-3-1-2-10-24-20)26-11-8-16(9-12-26)13-19-14-23-15-25-19/h1-7,9,15,17,21H,8,10-14,16H2,(H,24,26);1-7,10,14-16,21H,8-9,11-13H2,(H,23,25)
InChIKeyBPHUCDKMWFHDKP-UHFFFAOYSA-N
MW762.83 g/mol
LogP8.30
Rot. Bonds12

About 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine

2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine (PubChem CID 157420167) has the molecular formula C43H49Cl2N9 and a molecular weight of 762.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine
PubChem CID157420167
Molecular FormulaC43H49Cl2N9
Molecular Weight762.83 g/mol
Exact Mass761.35
IUPAC Name2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine
SMILESClc1ccc(C(CCN2CCN(Cc3cnc[nH]3)CC2)c2ccccn2)cc1.Clc1ccc(C(c2ccccn2)N2CCC(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C22H26ClN5.C21H23ClN4/c23-19-6-4-18(5-7-19)21(22-3-1-2-9-25-22)8-10-27-11-13-28(14-12-27)16-20-15-24-17-26-20;22-18-6-4-17(5-7-18)21(20-3-1-2-10-24-20)26-11-8-16(9-12-26)13-19-14-23-15-25-19/h1-7,9,15,17,21H,8,10-14,16H2,(H,24,26);1-7,10,14-16,21H,8-9,11-13H2,(H,23,25)
InChIKeyBPHUCDKMWFHDKP-UHFFFAOYSA-N
XLogP8.30
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine?
The IUPAC name of 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine (CID 157420167) is 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine.
What is the SMILES notation for 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine?
The canonical SMILES for 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine is Clc1ccc(C(CCN2CCN(Cc3cnc[nH]3)CC2)c2ccccn2)cc1.Clc1ccc(C(c2ccccn2)N2CCC(Cc3cnc[nH]3)CC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine?
The InChIKey is BPHUCDKMWFHDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5.C21H23ClN4/c23-19-6-4-18(5-7-19)21(22-3-1-2-9-25-22)8-10-27-11-13-28(14-12-27)16-20-15-24-17-26-20;22-18-6-4-17(5-7-18)21(20-3-1-2-10-24-20)26-11-8-16(9-12-26)13-19-14-23-15-25-19/h1-7,9,15,17,21H,8,10-14,16H2,(H,24,26);1-7,10,14-16,21H,8-9,11-13H2,(H,23,25).
What are the key properties of 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine?
2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine has a molecular weight of 762.83 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-ylmethyl)piperazine is sourced from PubChem (CID 157420167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).