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

C28H24F3N5O2 — CID 50941639

IUPACN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)oc12
InChIInChI=1S/C28H24F3N5O2/c1-18-13-19(16-32)14-24-26(18)38-27(34-24)20-5-7-22(8-6-20)33-25(37)17-35-9-11-36(12-10-35)23-4-2-3-21(15-23)28(29,30)31/h2-8,13-15H,9-12,17H2,1H3,(H,33,37)
InChIKeyTWXKMLUDQFBGTJ-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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 50941639) 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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID50941639
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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)oc12
InChIInChI=1S/C28H24F3N5O2/c1-18-13-19(16-32)14-24-26(18)38-27(34-24)20-5-7-22(8-6-20)33-25(37)17-35-9-11-36(12-10-35)23-4-2-3-21(15-23)28(29,30)31/h2-8,13-15H,9-12,17H2,1H3,(H,33,37)
InChIKeyTWXKMLUDQFBGTJ-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

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

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

Launch Full Analysis

Related Compounds

US11572366, Example 11
CID 129138000
4-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 350189
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-butyramide
CID 9970584
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]acetamide
CID 9998754
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-propionamide
CID 10361427
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide
CID 10452167
Cyclopropanecarboxylic acid {3-[2-(4-phenyl-butyl)-benzooxazol-7-yl]-propyl}-amide
CID 44349100
4-(5-Ethyl-benzooxazol-2-yl)-phenylamine
CID 735943
4-(5-Isopropylbenzo[d]oxazol-2-yl)aniline
CID 772857
2(1H)-Pyridinone, 5-ethyl-3-(((7-ethyl-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454405
N-[4-(5-Ethyl-benzooxazol-2-yl)-phenyl]-acetamide
CID 3115982

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 50941639) is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)oc12.
What is the InChIKey of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is TWXKMLUDQFBGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-18-13-19(16-32)14-24-26(18)38-27(34-24)20-5-7-22(8-6-20)33-25(37)17-35-9-11-36(12-10-35)23-4-2-3-21(15-23)28(29,30)31/h2-8,13-15H,9-12,17H2,1H3,(H,33,37).
What are the key properties of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 50941639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).