7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile

C29H27F3N4O — CID 53322362

IUPAC7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(CCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C29H27F3N4O/c1-20-17-22(19-33)18-26-27(20)37-28(34-26)23-6-4-21(5-7-23)3-2-12-35-13-15-36(16-14-35)25-10-8-24(9-11-25)29(30,31)32/h4-11,17-18H,2-3,12-16H2,1H3
InChIKeySBFDWIONMIDBTI-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.45
Rot. Bonds6

About 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile

7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 53322362) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID53322362
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(CCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C29H27F3N4O/c1-20-17-22(19-33)18-26-27(20)37-28(34-26)23-6-4-21(5-7-23)3-2-12-35-13-15-36(16-14-35)25-10-8-24(9-11-25)29(30,31)32/h4-11,17-18H,2-3,12-16H2,1H3
InChIKeySBFDWIONMIDBTI-UHFFFAOYSA-N
XLogP6.45
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 53322362) is 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile is Cc1cc(C#N)cc2nc(-c3ccc(CCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12.
What is the InChIKey of 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is SBFDWIONMIDBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O/c1-20-17-22(19-33)18-26-27(20)37-28(34-26)23-6-4-21(5-7-23)3-2-12-35-13-15-36(16-14-35)25-10-8-24(9-11-25)29(30,31)32/h4-11,17-18H,2-3,12-16H2,1H3.
What are the key properties of 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 504.56 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 53322362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).