2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride

C27H27Cl2FN4O — CID 146051667

IUPAC2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc(C)c(N2CCN(C(c3ccc(F)cc3)c3nnc(-c4ccccc4Cl)o3)CC2)c1.Cl
InChIInChI=1S/C27H26ClFN4O.ClH/c1-18-7-8-19(2)24(17-18)32-13-15-33(16-14-32)25(20-9-11-21(29)12-10-20)27-31-30-26(34-27)22-5-3-4-6-23(22)28;/h3-12,17,25H,13-16H2,1-2H3;1H
InChIKeyTZPURZOCHBOADP-UHFFFAOYSA-N
MW513.44 g/mol
LogP6.48
Rot. Bonds5

About 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride

2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride (PubChem CID 146051667) has the molecular formula C27H27Cl2FN4O and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride
PubChem CID146051667
Molecular FormulaC27H27Cl2FN4O
Molecular Weight513.44 g/mol
Exact Mass512.15
IUPAC Name2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc(C)c(N2CCN(C(c3ccc(F)cc3)c3nnc(-c4ccccc4Cl)o3)CC2)c1.Cl
InChIInChI=1S/C27H26ClFN4O.ClH/c1-18-7-8-19(2)24(17-18)32-13-15-33(16-14-32)25(20-9-11-21(29)12-10-20)27-31-30-26(34-27)22-5-3-4-6-23(22)28;/h3-12,17,25H,13-16H2,1-2H3;1H
InChIKeyTZPURZOCHBOADP-UHFFFAOYSA-N
XLogP6.48
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 22432872
2-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 92656860
2-(2-chlorophenyl)-5-[phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 20944843
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 22432453
2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719971
3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
CID 40646118
2-(2-chlorophenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 18088347
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
2-[(R)-(4-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734451
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443349

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride (CID 146051667) is 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride is Cc1ccc(C)c(N2CCN(C(c3ccc(F)cc3)c3nnc(-c4ccccc4Cl)o3)CC2)c1.Cl.
What is the InChIKey of 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride?
The InChIKey is TZPURZOCHBOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O.ClH/c1-18-7-8-19(2)24(17-18)32-13-15-33(16-14-32)25(20-9-11-21(29)12-10-20)27-31-30-26(34-27)22-5-3-4-6-23(22)28;/h3-12,17,25H,13-16H2,1-2H3;1H.
What are the key properties of 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride?
2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride has a molecular weight of 513.44 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 146051667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).