1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine

C29H28F3N7O2 — CID 70328919

IUPAC1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine
SMILESC=C(c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1C(C)N)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C29H28F3N7O2/c1-16(33)26-24(17(2)38-12-14-39(15-13-38)28-34-20-6-4-5-7-21(20)35-28)37-27(41-26)19-8-10-22(40-3)25-18(19)9-11-23(36-25)29(30,31)32/h4-11,16H,2,12-15,33H2,1,3H3,(H,34,35)
InChIKeyJGEPNJUNYSOMLV-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.61
Rot. Bonds6

About 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine

1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine (PubChem CID 70328919) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine
PubChem CID70328919
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine
SMILESC=C(c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1C(C)N)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C29H28F3N7O2/c1-16(33)26-24(17(2)38-12-14-39(15-13-38)28-34-20-6-4-5-7-21(20)35-28)37-27(41-26)19-8-10-22(40-3)25-18(19)9-11-23(36-25)29(30,31)32/h4-11,16H,2,12-15,33H2,1,3H3,(H,34,35)
InChIKeyJGEPNJUNYSOMLV-UHFFFAOYSA-N
XLogP5.61
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine?
The IUPAC name of 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine (CID 70328919) is 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine.
What is the SMILES notation for 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine?
The canonical SMILES for 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine is C=C(c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1C(C)N)N1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine?
The InChIKey is JGEPNJUNYSOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-16(33)26-24(17(2)38-12-14-39(15-13-38)28-34-20-6-4-5-7-21(20)35-28)37-27(41-26)19-8-10-22(40-3)25-18(19)9-11-23(36-25)29(30,31)32/h4-11,16H,2,12-15,33H2,1,3H3,(H,34,35).
What are the key properties of 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine?
1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine has a molecular weight of 563.58 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethenyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]ethanamine is sourced from PubChem (CID 70328919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).