2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile

C28H24F3N5O — CID 118900186

IUPAC2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESC=C(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIInChI=1S/C28H24F3N5O/c1-19(18-35-12-14-36(15-13-35)24-9-5-22(6-10-24)28(29,30)31)33-23-7-3-21(4-8-23)27-34-25-16-20(17-32)2-11-26(25)37-27/h2-11,16,33H,1,12-15,18H2
InChIKeyBKZVYZPEPUVOEQ-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.13
Rot. Bonds6

About 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile

2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 118900186) has the molecular formula C28H24F3N5O and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID118900186
Molecular FormulaC28H24F3N5O
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESC=C(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIInChI=1S/C28H24F3N5O/c1-19(18-35-12-14-36(15-13-35)24-9-5-22(6-10-24)28(29,30)31)33-23-7-3-21(4-8-23)27-34-25-16-20(17-32)2-11-26(25)37-27/h2-11,16,33H,1,12-15,18H2
InChIKeyBKZVYZPEPUVOEQ-UHFFFAOYSA-N
XLogP6.13
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 53319415
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
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-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide
CID 143112577
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-cyanophenyl)acetamide
CID 2082981
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 68872500
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171998509
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 118900186) is 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile is C=C(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1.
What is the InChIKey of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is BKZVYZPEPUVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O/c1-19(18-35-12-14-36(15-13-35)24-9-5-22(6-10-24)28(29,30)31)33-23-7-3-21(4-8-23)27-34-25-16-20(17-32)2-11-26(25)37-27/h2-11,16,33H,1,12-15,18H2.
What are the key properties of 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 503.53 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-en-2-ylamino]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 118900186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).