2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide

C33H33BrFN3O3 — CID 72705340

IUPAC2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(Br)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H33BrFN3O3/c34-26-11-16-31(30(21-26)33(40)36-28-14-12-27(35)13-15-28)41-23-29(39)22-37-17-19-38(20-18-37)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,29,32,39H,17-20,22-23H2,(H,36,40)
InChIKeyQWPSCBFDLGUFGL-UHFFFAOYSA-N
MW618.55 g/mol
LogP5.99
Rot. Bonds10

About 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide

2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide (PubChem CID 72705340) has the molecular formula C33H33BrFN3O3 and a molecular weight of 618.55 g/mol. Its IUPAC name is 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide
PubChem CID72705340
Molecular FormulaC33H33BrFN3O3
Molecular Weight618.55 g/mol
Exact Mass617.17
IUPAC Name2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cc(Br)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H33BrFN3O3/c34-26-11-16-31(30(21-26)33(40)36-28-14-12-27(35)13-15-28)41-23-29(39)22-37-17-19-38(20-18-37)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,29,32,39H,17-20,22-23H2,(H,36,40)
InChIKeyQWPSCBFDLGUFGL-UHFFFAOYSA-N
XLogP5.99
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
CID 72705144
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
CID 10392895
1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 45283643
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-2-propoxybenzamide
CID 26159081
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide?
The IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide (CID 72705340) is 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1cc(Br)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide?
The InChIKey is QWPSCBFDLGUFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrFN3O3/c34-26-11-16-31(30(21-26)33(40)36-28-14-12-27(35)13-15-28)41-23-29(39)22-37-17-19-38(20-18-37)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,29,32,39H,17-20,22-23H2,(H,36,40).
What are the key properties of 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide?
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide has a molecular weight of 618.55 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 72705340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).