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

C29H25F3N4O2 — CID 53322363

IUPAC7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(C(=O)CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C29H25F3N4O2/c1-19-16-20(18-33)17-25-27(19)38-28(34-25)22-4-2-21(3-5-22)26(37)10-11-35-12-14-36(15-13-35)24-8-6-23(7-9-24)29(30,31)32/h2-9,16-17H,10-15H2,1H3
InChIKeyPNKGLAMXBOQUHR-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.09
Rot. Bonds6

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

7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 53322363) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID53322363
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(C(=O)CCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C29H25F3N4O2/c1-19-16-20(18-33)17-25-27(19)38-28(34-25)22-4-2-21(3-5-22)26(37)10-11-35-12-14-36(15-13-35)24-8-6-23(7-9-24)29(30,31)32/h2-9,16-17H,10-15H2,1H3
InChIKeyPNKGLAMXBOQUHR-UHFFFAOYSA-N
XLogP6.09
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 ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 53322363) is 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile is Cc1cc(C#N)cc2nc(-c3ccc(C(=O)CCN4CCN(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]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is PNKGLAMXBOQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-19-16-20(18-33)17-25-27(19)38-28(34-25)22-4-2-21(3-5-22)26(37)10-11-35-12-14-36(15-13-35)24-8-6-23(7-9-24)29(30,31)32/h2-9,16-17H,10-15H2,1H3.
What are the key properties of 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 518.54 g/mol, XLogP of 6.09, 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-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 53322363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).