1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride

C29H33Cl5N4 — CID 67738605

IUPAC1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(C)(C(c1ccccc1Cl)c1ccccc1Cl)N1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C29H30Cl2N4.3ClH/c1-20-27(34-28(33-20)21-10-4-3-5-11-21)29(2,35-18-16-32-17-19-35)26(22-12-6-8-14-24(22)30)23-13-7-9-15-25(23)31;;;/h3-15,26,32H,16-19H2,1-2H3,(H,33,34);3*1H
InChIKeyDUGAJXDYHRKXJJ-UHFFFAOYSA-N
MW614.88 g/mol
LogP7.91
Rot. Bonds6

About 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride

1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride (PubChem CID 67738605) has the molecular formula C29H33Cl5N4 and a molecular weight of 614.88 g/mol. Its IUPAC name is 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride.

Molecular Properties

Compound Name1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride
PubChem CID67738605
Molecular FormulaC29H33Cl5N4
Molecular Weight614.88 g/mol
Exact Mass612.11
IUPAC Name1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(C)(C(c1ccccc1Cl)c1ccccc1Cl)N1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C29H30Cl2N4.3ClH/c1-20-27(34-28(33-20)21-10-4-3-5-11-21)29(2,35-18-16-32-17-19-35)26(22-12-6-8-14-24(22)30)23-13-7-9-15-25(23)31;;;/h3-15,26,32H,16-19H2,1-2H3,(H,33,34);3*1H
InChIKeyDUGAJXDYHRKXJJ-UHFFFAOYSA-N
XLogP7.91
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride?
The IUPAC name of 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride (CID 67738605) is 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride.
What is the SMILES notation for 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride?
The canonical SMILES for 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride is Cc1[nH]c(-c2ccccc2)nc1C(C)(C(c1ccccc1Cl)c1ccccc1Cl)N1CCNCC1.Cl.Cl.Cl.
What is the InChIKey of 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride?
The InChIKey is DUGAJXDYHRKXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4.3ClH/c1-20-27(34-28(33-20)21-10-4-3-5-11-21)29(2,35-18-16-32-17-19-35)26(22-12-6-8-14-24(22)30)23-13-7-9-15-25(23)31;;;/h3-15,26,32H,16-19H2,1-2H3,(H,33,34);3*1H.
What are the key properties of 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride?
1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride has a molecular weight of 614.88 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(2-chlorophenyl)-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propan-2-yl]piperazine;trihydrochloride is sourced from PubChem (CID 67738605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).