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

C29H25F3N4O2 — CID 53317108

IUPAC7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(CC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C29H25F3N4O2/c1-19-14-21(17-33)16-26-27(19)38-28(34-26)22-4-2-20(3-5-22)15-25(37)18-35-10-12-36(13-11-35)24-8-6-23(7-9-24)29(30,31)32/h2-9,14,16H,10-13,15,18H2,1H3
InChIKeyXYFKIUYEPWNNKY-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.63
Rot. Bonds6

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

7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 53317108) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID53317108
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(CC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C29H25F3N4O2/c1-19-14-21(17-33)16-26-27(19)38-28(34-26)22-4-2-20(3-5-22)15-25(37)18-35-10-12-36(13-11-35)24-8-6-23(7-9-24)29(30,31)32/h2-9,14,16H,10-13,15,18H2,1H3
InChIKeyXYFKIUYEPWNNKY-UHFFFAOYSA-N
XLogP5.63
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 53317108) is 7-methyl-2-[4-[2-oxo-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-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile is Cc1cc(C#N)cc2nc(-c3ccc(CC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12.
What is the InChIKey of 7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is XYFKIUYEPWNNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-19-14-21(17-33)16-26-27(19)38-28(34-26)22-4-2-20(3-5-22)15-25(37)18-35-10-12-36(13-11-35)24-8-6-23(7-9-24)29(30,31)32/h2-9,14,16H,10-13,15,18H2,1H3.
What are the key properties of 7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 518.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-[2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 53317108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).