2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C27H23FN4O — CID 34924657

IUPAC2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C(c2ccccc2)c2ccccc2)oc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H23FN4O/c28-22-11-13-23(14-12-22)31-15-17-32(18-16-31)27-24(19-29)30-26(33-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2
InChIKeyHHQKEFVOSYUGJJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.19
Rot. Bonds5

About 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 34924657) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID34924657
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C(c2ccccc2)c2ccccc2)oc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H23FN4O/c28-22-11-13-23(14-12-22)31-15-17-32(18-16-31)27-24(19-29)30-26(33-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2
InChIKeyHHQKEFVOSYUGJJ-UHFFFAOYSA-N
XLogP5.19
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 34924657) is 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(C(c2ccccc2)c2ccccc2)oc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is HHQKEFVOSYUGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c28-22-11-13-23(14-12-22)31-15-17-32(18-16-31)27-24(19-29)30-26(33-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-18H2.
What are the key properties of 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 438.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 34924657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).