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

C27H28F3N5O3 — CID 70802714

IUPAC1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)C(C)(C)C2)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H28F3N5O3/c1-17-31-13-24(38-17)20-7-6-19(12-23(20)37-4)33-9-10-35(26(2,3)15-33)25(36)14-34-16-32-21-11-18(27(28,29)30)5-8-22(21)34/h5-8,11-13,16H,9-10,14-15H2,1-4H3
InChIKeyGHKBCLKOMHDMMA-UHFFFAOYSA-N
MW527.55 g/mol
LogP5.15
Rot. Bonds5

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

1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 70802714) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-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]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID70802714
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)C(C)(C)C2)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H28F3N5O3/c1-17-31-13-24(38-17)20-7-6-19(12-23(20)37-4)33-9-10-35(26(2,3)15-33)25(36)14-34-16-32-21-11-18(27(28,29)30)5-8-22(21)34/h5-8,11-13,16H,9-10,14-15H2,1-4H3
InChIKeyGHKBCLKOMHDMMA-UHFFFAOYSA-N
XLogP5.15
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

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Related Compounds

4-{[2-({3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11489166
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(trifluoromethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755117
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(1,1,2,2,2-pentafluoroethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755212
6-(furan-2-yl)-2-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 10215650
4-[4-(3-Methoxy-4-oxazol-5-yl-phenylamino)-6-phenyl-[1,3,5]triazin-2-yl]-piperazine-1-carbaldehyde
CID 22459725
(3-Methoxy-4-oxazol-5-yl-phenyl)-[4-(4-methyl-piperazin-1-yl)-6-phenyl-[1,3,5]triazin-2-yl]-amine
CID 22459770
[4-((S)-2-Methoxymethyl-pyrrolidin-1-yl)-6-phenyl-[1,3,5]triazin-2-yl]-(3-methoxy-4-oxazol-5-yl-phenyl)-amine
CID 44308081
[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 51346977
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-methylbenzimidazol-4-amine
CID 53360055
2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
CID 66679503
2-(Benzimidazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone
CID 70802798
1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[6-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 70802910

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-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]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 70802714) is 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-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]-2,2-dimethylpiperazin-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]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)C(C)(C)C2)ccc1-c1cnc(C)o1.
What is the InChIKey of 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is GHKBCLKOMHDMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-17-31-13-24(38-17)20-7-6-19(12-23(20)37-4)33-9-10-35(26(2,3)15-33)25(36)14-34-16-32-21-11-18(27(28,29)30)5-8-22(21)34/h5-8,11-13,16H,9-10,14-15H2,1-4H3.
What are the key properties of 1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 527.55 g/mol, XLogP of 5.15, 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]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 70802714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).