N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C28H24F3N5O2 — CID 53322009

IUPACN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5C(F)(F)F)CC4)cc3)oc12
InChIInChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-23-26(18)38-27(34-23)20-6-8-21(9-7-20)33-25(37)17-35-10-12-36(13-11-35)24-5-3-2-4-22(24)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
InChIKeyKAASCPSPDZGBNA-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.45
Rot. Bonds5

About N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 53322009) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID53322009
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5C(F)(F)F)CC4)cc3)oc12
InChIInChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-23-26(18)38-27(34-23)20-6-8-21(9-7-20)33-25(37)17-35-10-12-36(13-11-35)24-5-3-2-4-22(24)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
InChIKeyKAASCPSPDZGBNA-UHFFFAOYSA-N
XLogP5.45
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 53322009) is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5C(F)(F)F)CC4)cc3)oc12.
What is the InChIKey of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is KAASCPSPDZGBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-23-26(18)38-27(34-23)20-6-8-21(9-7-20)33-25(37)17-35-10-12-36(13-11-35)24-5-3-2-4-22(24)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37).
What are the key properties of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 519.53 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 53322009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).