7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile

C27H21F3N4O2 — CID 53322364

IUPAC7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C27H21F3N4O2/c1-17-14-18(16-31)15-23-24(17)36-25(32-23)19-2-4-20(5-3-19)26(35)34-12-10-33(11-13-34)22-8-6-21(7-9-22)27(28,29)30/h2-9,14-15H,10-13H2,1H3
InChIKeyLXOWGPYXCUXQFY-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.66
Rot. Bonds3

About 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile

7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 53322364) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID53322364
Molecular FormulaC27H21F3N4O2
Molecular Weight490.49 g/mol
Exact Mass490.16
IUPAC Name7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C27H21F3N4O2/c1-17-14-18(16-31)15-23-24(17)36-25(32-23)19-2-4-20(5-3-19)26(35)34-12-10-33(11-13-34)22-8-6-21(7-9-22)27(28,29)30/h2-9,14-15H,10-13H2,1H3
InChIKeyLXOWGPYXCUXQFY-UHFFFAOYSA-N
XLogP5.66
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.66
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-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 53322364) is 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is Cc1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12.
What is the InChIKey of 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is LXOWGPYXCUXQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c1-17-14-18(16-31)15-23-24(17)36-25(32-23)19-2-4-20(5-3-19)26(35)34-12-10-33(11-13-34)22-8-6-21(7-9-22)27(28,29)30/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 490.49 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 53322364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).