1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

C25H25Cl2FN4O3 — CID 42833146

IUPAC1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3cccc(Cl)c3Cl)n2)CC1
InChIInChI=1S/C25H25Cl2FN4O3/c1-17(33)31-9-11-32(12-10-31)25(34)22-16-35-23(29-22)15-30(13-18-5-7-20(28)8-6-18)14-19-3-2-4-21(26)24(19)27/h2-8,16H,9-15H2,1H3
InChIKeyPDOPNJRWPDDLED-UHFFFAOYSA-N
MW519.40 g/mol
LogP4.63
Rot. Bonds7

About 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42833146) has the molecular formula C25H25Cl2FN4O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID42833146
Molecular FormulaC25H25Cl2FN4O3
Molecular Weight519.40 g/mol
Exact Mass518.13
IUPAC Name1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3cccc(Cl)c3Cl)n2)CC1
InChIInChI=1S/C25H25Cl2FN4O3/c1-17(33)31-9-11-32(12-10-31)25(34)22-16-35-23(29-22)15-30(13-18-5-7-20(28)8-6-18)14-19-3-2-4-21(26)24(19)27/h2-8,16H,9-15H2,1H3
InChIKeyPDOPNJRWPDDLED-UHFFFAOYSA-N
XLogP4.63
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46000417
[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831470
1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833106
[2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42829416
2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42833142
1-[4-[2-[[(2-chlorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833486
[2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833103
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832209
ethyl 1-[2-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000327
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42833130
[2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46001316

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42833146) is 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3cccc(Cl)c3Cl)n2)CC1.
What is the InChIKey of 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is PDOPNJRWPDDLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O3/c1-17(33)31-9-11-32(12-10-31)25(34)22-16-35-23(29-22)15-30(13-18-5-7-20(28)8-6-18)14-19-3-2-4-21(26)24(19)27/h2-8,16H,9-15H2,1H3.
What are the key properties of 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 519.40 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42833146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).