1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine

C31H34Cl2N4 — CID 67738762

IUPAC1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine
SMILESCc1[nH]c(-c2ccccc2)nc1C(C(C)C)(C(c1cccc(Cl)c1)c1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C31H34Cl2N4/c1-21(2)31(37-17-15-34-16-18-37,29-22(3)35-30(36-29)23-9-5-4-6-10-23)28(24-11-7-13-26(32)19-24)25-12-8-14-27(33)20-25/h4-14,19-21,28,34H,15-18H2,1-3H3,(H,35,36)
InChIKeyGKFHWPKNQPSAAC-UHFFFAOYSA-N
MW533.55 g/mol
LogP7.28
Rot. Bonds7

About 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine

1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine (PubChem CID 67738762) has the molecular formula C31H34Cl2N4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine.

Molecular Properties

Compound Name1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine
PubChem CID67738762
Molecular FormulaC31H34Cl2N4
Molecular Weight533.55 g/mol
Exact Mass532.22
IUPAC Name1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine
SMILESCc1[nH]c(-c2ccccc2)nc1C(C(C)C)(C(c1cccc(Cl)c1)c1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C31H34Cl2N4/c1-21(2)31(37-17-15-34-16-18-37,29-22(3)35-30(36-29)23-9-5-4-6-10-23)28(24-11-7-13-26(32)19-24)25-12-8-14-27(33)20-25/h4-14,19-21,28,34H,15-18H2,1-3H3,(H,35,36)
InChIKeyGKFHWPKNQPSAAC-UHFFFAOYSA-N
XLogP7.28
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 57.28
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(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine?
The IUPAC name of 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine (CID 67738762) is 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine.
What is the SMILES notation for 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine?
The canonical SMILES for 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine is Cc1[nH]c(-c2ccccc2)nc1C(C(C)C)(C(c1cccc(Cl)c1)c1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine?
The InChIKey is GKFHWPKNQPSAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4/c1-21(2)31(37-17-15-34-16-18-37,29-22(3)35-30(36-29)23-9-5-4-6-10-23)28(24-11-7-13-26(32)19-24)25-12-8-14-27(33)20-25/h4-14,19-21,28,34H,15-18H2,1-3H3,(H,35,36).
What are the key properties of 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine?
1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine has a molecular weight of 533.55 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(3-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine is sourced from PubChem (CID 67738762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).