1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone

C25H24F3N5O3 — CID 118728958

IUPAC1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C25H24F3N5O3/c1-16-29-13-23(36-16)19-5-4-18(12-22(19)35-2)31-7-9-32(10-8-31)24(34)14-33-15-30-20-11-17(25(26,27)28)3-6-21(20)33/h3-6,11-13,15H,7-10,14H2,1-2H3
InChIKeyYBNURYJBYRWCCL-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 118728958) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID118728958
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C25H24F3N5O3/c1-16-29-13-23(36-16)19-5-4-18(12-22(19)35-2)31-7-9-32(10-8-31)24(34)14-33-15-30-20-11-17(25(26,27)28)3-6-21(20)33/h3-6,11-13,15H,7-10,14H2,1-2H3
InChIKeyYBNURYJBYRWCCL-UHFFFAOYSA-N
XLogP4.38
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 118728958) is 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is YBNURYJBYRWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-16-29-13-23(36-16)19-5-4-18(12-22(19)35-2)31-7-9-32(10-8-31)24(34)14-33-15-30-20-11-17(25(26,27)28)3-6-21(20)33/h3-6,11-13,15H,7-10,14H2,1-2H3.
What are the key properties of 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 499.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 118728958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).