(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C27H26FN3O2 — CID 28855257

IUPAC(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C([C@H]1CC(c2ccc(F)cc2)=NO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26FN3O2/c28-23-13-11-20(12-14-23)24-19-25(33-29-24)27(32)31-17-15-30(16-18-31)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25-26H,15-19H2/t25-/m1/s1
InChIKeyQWRBQFCSOXAQIB-RUZDIDTESA-N
MW443.52 g/mol
LogP4.25
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 28855257) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID28855257
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C([C@H]1CC(c2ccc(F)cc2)=NO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26FN3O2/c28-23-13-11-20(12-14-23)24-19-25(33-29-24)27(32)31-17-15-30(16-18-31)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25-26H,15-19H2/t25-/m1/s1
InChIKeyQWRBQFCSOXAQIB-RUZDIDTESA-N
XLogP4.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 171133345
(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 46257572
1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 129367099
3,4-dihydro-2H-quinolin-1-yl-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 6622781
4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione
CID 66085871
(4-benzhydrylpiperazin-1-yl)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 20953289
(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone
CID 131701861
[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17095924
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 42816767

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 28855257) is (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is O=C([C@H]1CC(c2ccc(F)cc2)=NO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is QWRBQFCSOXAQIB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26FN3O2/c28-23-13-11-20(12-14-23)24-19-25(33-29-24)27(32)31-17-15-30(16-18-31)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25-26H,15-19H2/t25-/m1/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 443.52 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 28855257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).