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

C24H20F5N5O2 — CID 70802712

IUPAC1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCc1ncc(-c2cc(F)c(N3CCN(C(=O)Cn4cnc5cc(C(F)(F)F)ccc54)CC3)cc2F)o1
InChIInChI=1S/C24H20F5N5O2/c1-14-30-11-22(36-14)16-9-18(26)21(10-17(16)25)32-4-6-33(7-5-32)23(35)12-34-13-31-19-8-15(24(27,28)29)2-3-20(19)34/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyGGMQABNEUGSUBT-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.65
Rot. Bonds4

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

1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 70802712) has the molecular formula C24H20F5N5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID70802712
Molecular FormulaC24H20F5N5O2
Molecular Weight505.45 g/mol
Exact Mass505.15
IUPAC Name1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCc1ncc(-c2cc(F)c(N3CCN(C(=O)Cn4cnc5cc(C(F)(F)F)ccc54)CC3)cc2F)o1
InChIInChI=1S/C24H20F5N5O2/c1-14-30-11-22(36-14)16-9-18(26)21(10-17(16)25)32-4-6-33(7-5-32)23(35)12-34-13-31-19-8-15(24(27,28)29)2-3-20(19)34/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeyGGMQABNEUGSUBT-UHFFFAOYSA-N
XLogP4.65
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-difluoro-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-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 70802712) is 1-[4-[2,5-difluoro-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-[2,5-difluoro-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-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is Cc1ncc(-c2cc(F)c(N3CCN(C(=O)Cn4cnc5cc(C(F)(F)F)ccc54)CC3)cc2F)o1.
What is the InChIKey of 1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is GGMQABNEUGSUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O2/c1-14-30-11-22(36-14)16-9-18(26)21(10-17(16)25)32-4-6-33(7-5-32)23(35)12-34-13-31-19-8-15(24(27,28)29)2-3-20(19)34/h2-3,8-11,13H,4-7,12H2,1H3.
What are the key properties of 1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 505.45 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-difluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 70802712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).