1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine

C33H38F2N4 — CID 66546682

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine
SMILESCC(C)c1cc(CCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C33H38F2N4/c1-25(2)32-24-31(39(36-32)30-8-4-3-5-9-30)10-6-7-19-37-20-22-38(23-21-37)33(26-11-15-28(34)16-12-26)27-13-17-29(35)18-14-27/h3-5,8-9,11-18,24-25,33H,6-7,10,19-23H2,1-2H3
InChIKeyAATPPRBVJOYPFA-UHFFFAOYSA-N
MW528.69 g/mol
LogP7.00
Rot. Bonds10

About 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine

1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine (PubChem CID 66546682) has the molecular formula C33H38F2N4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine
PubChem CID66546682
Molecular FormulaC33H38F2N4
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine
SMILESCC(C)c1cc(CCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C33H38F2N4/c1-25(2)32-24-31(39(36-32)30-8-4-3-5-9-30)10-6-7-19-37-20-22-38(23-21-37)33(26-11-15-28(34)16-12-26)27-13-17-29(35)18-14-27/h3-5,8-9,11-18,24-25,33H,6-7,10,19-23H2,1-2H3
InChIKeyAATPPRBVJOYPFA-UHFFFAOYSA-N
XLogP7.00
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
CID 68976732
1-benzhydryl-4-octylpiperazine
CID 12006583
3-[3-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
CID 7038412
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine
CID 66546503
methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
CID 46185711
1-[2-(4-fluorophenyl)ethyl]-4-[5-(4-fluorophenyl)-1-phenylpentyl]piperazine
CID 138460070
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3-fluoroaniline
CID 19827128
6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 22989376

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine (CID 66546682) is 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine is CC(C)c1cc(CCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(-c2ccccc2)n1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine?
The InChIKey is AATPPRBVJOYPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4/c1-25(2)32-24-31(39(36-32)30-8-4-3-5-9-30)10-6-7-19-37-20-22-38(23-21-37)33(26-11-15-28(34)16-12-26)27-13-17-29(35)18-14-27/h3-5,8-9,11-18,24-25,33H,6-7,10,19-23H2,1-2H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine?
1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine has a molecular weight of 528.69 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]piperazine is sourced from PubChem (CID 66546682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).