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

C30H26F3N5O2 — CID 67140524

IUPACN-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESC=C(C)c1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C30H26F3N5O2/c1-19(2)25-15-20(17-34)16-26-28(25)40-29(36-26)21-3-7-23(8-4-21)35-27(39)18-37-11-13-38(14-12-37)24-9-5-22(6-10-24)30(31,32)33/h3-10,15-16H,1,11-14,18H2,2H3,(H,35,39)
InChIKeyIZRIUSIUIDYNSN-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.18
Rot. Bonds6

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

N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 67140524) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID67140524
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC NameN-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESC=C(C)c1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIInChI=1S/C30H26F3N5O2/c1-19(2)25-15-20(17-34)16-26-28(25)40-29(36-26)21-3-7-23(8-4-21)35-27(39)18-37-11-13-38(14-12-37)24-9-5-22(6-10-24)30(31,32)33/h3-10,15-16H,1,11-14,18H2,2H3,(H,35,39)
InChIKeyIZRIUSIUIDYNSN-UHFFFAOYSA-N
XLogP6.18
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 53319415
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile
CID 118900186
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-cyanophenyl)acetamide
CID 2082981
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171998509
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 68872500
N-(5-methyl-2-pyridinyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 163896529
4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid
CID 91493916
methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
CID 53316825
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 67140524) is N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is C=C(C)c1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12.
What is the InChIKey of N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is IZRIUSIUIDYNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-19(2)25-15-20(17-34)16-26-28(25)40-29(36-26)21-3-7-23(8-4-21)35-27(39)18-37-11-13-38(14-12-37)24-9-5-22(6-10-24)30(31,32)33/h3-10,15-16H,1,11-14,18H2,2H3,(H,35,39).
What are the key properties of N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-[4-(5-cyano-7-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 545.57 g/mol, XLogP of 6.18, 6 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-prop-1-en-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 67140524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).