2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride

C39H38Cl3F3N4O3 — CID 87887386

IUPAC2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride
SMILESCC(C)Oc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)c1ccc(CN2CCN(CC=O)CC2)cc1.Cl
InChIInChI=1S/C39H37Cl2F3N4O3.ClH/c1-25(2)51-34-23-30(39(42,43)44)11-16-33(34)37-45-35(27-7-12-31(40)13-8-27)36(28-9-14-32(41)15-10-28)48(37)38(50)29-5-3-26(4-6-29)24-47-19-17-46(18-20-47)21-22-49;/h3-16,22-23,25,35-36H,17-21,24H2,1-2H3;1H
InChIKeyYZUAOJNXHZVRKZ-UHFFFAOYSA-N
MW774.11 g/mol
LogP8.92
Rot. Bonds10

About 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride

2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride (PubChem CID 87887386) has the molecular formula C39H38Cl3F3N4O3 and a molecular weight of 774.11 g/mol. Its IUPAC name is 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride
PubChem CID87887386
Molecular FormulaC39H38Cl3F3N4O3
Molecular Weight774.11 g/mol
Exact Mass772.20
IUPAC Name2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride
SMILESCC(C)Oc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)c1ccc(CN2CCN(CC=O)CC2)cc1.Cl
InChIInChI=1S/C39H37Cl2F3N4O3.ClH/c1-25(2)51-34-23-30(39(42,43)44)11-16-33(34)37-45-35(27-7-12-31(40)13-8-27)36(28-9-14-32(41)15-10-28)48(37)38(50)29-5-3-26(4-6-29)24-47-19-17-46(18-20-47)21-22-49;/h3-16,22-23,25,35-36H,17-21,24H2,1-2H3;1H
InChIKeyYZUAOJNXHZVRKZ-UHFFFAOYSA-N
XLogP8.92
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.11
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride?
The IUPAC name of 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride (CID 87887386) is 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride.
What is the SMILES notation for 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride?
The canonical SMILES for 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride is CC(C)Oc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)c1ccc(CN2CCN(CC=O)CC2)cc1.Cl.
What is the InChIKey of 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride?
The InChIKey is YZUAOJNXHZVRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2F3N4O3.ClH/c1-25(2)51-34-23-30(39(42,43)44)11-16-33(34)37-45-35(27-7-12-31(40)13-8-27)36(28-9-14-32(41)15-10-28)48(37)38(50)29-5-3-26(4-6-29)24-47-19-17-46(18-20-47)21-22-49;/h3-16,22-23,25,35-36H,17-21,24H2,1-2H3;1H.
What are the key properties of 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride?
2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride has a molecular weight of 774.11 g/mol, XLogP of 8.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4,5-bis(4-chlorophenyl)-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]phenyl]methyl]piperazin-1-yl]acetaldehyde;hydrochloride is sourced from PubChem (CID 87887386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).