N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine

C27H31ClF3N5O — CID 69171185

IUPACN-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine
SMILESCc1c(F)ccc(C(F)N2CCN(CCNCc3nc(C4(c5ccc(Cl)cc5)CCC4)no3)CC2)c1F
InChIInChI=1S/C27H31ClF3N5O/c1-18-22(29)8-7-21(24(18)30)25(31)36-15-13-35(14-16-36)12-11-32-17-23-33-26(34-37-23)27(9-2-10-27)19-3-5-20(28)6-4-19/h3-8,25,32H,2,9-17H2,1H3
InChIKeyFJBUWBRMMHPJSY-UHFFFAOYSA-N
MW534.03 g/mol
LogP5.16
Rot. Bonds9

About N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine

N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine (PubChem CID 69171185) has the molecular formula C27H31ClF3N5O and a molecular weight of 534.03 g/mol. Its IUPAC name is N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine
PubChem CID69171185
Molecular FormulaC27H31ClF3N5O
Molecular Weight534.03 g/mol
Exact Mass533.22
IUPAC NameN-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine
SMILESCc1c(F)ccc(C(F)N2CCN(CCNCc3nc(C4(c5ccc(Cl)cc5)CCC4)no3)CC2)c1F
InChIInChI=1S/C27H31ClF3N5O/c1-18-22(29)8-7-21(24(18)30)25(31)36-15-13-35(14-16-36)12-11-32-17-23-33-26(34-37-23)27(9-2-10-27)19-3-5-20(28)6-4-19/h3-8,25,32H,2,9-17H2,1H3
InChIKeyFJBUWBRMMHPJSY-UHFFFAOYSA-N
XLogP5.16
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine with MolForge

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Related Compounds

2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 25071256
N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 25071255
N-[[3-[1-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 25072185
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82889111
N-[1-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]benzenesulfinamide
CID 143660616
1-(4-chlorophenyl)-N-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 86892554
3-[1-(4-methylphenyl)cyclopentyl]-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 29085110
3-[1-(4-methylphenyl)cyclopentyl]-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 29257322
3-[3-[1-(4-fluorophenyl)cyclohexyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 166239044
3-[1-(4-fluorophenyl)cyclopropyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 143660624
N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine
CID 25074049
2-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylpiperidin-1-yl]-2-phenylacetaldehyde
CID 87392747

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine?
The IUPAC name of N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine (CID 69171185) is N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine?
The canonical SMILES for N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine is Cc1c(F)ccc(C(F)N2CCN(CCNCc3nc(C4(c5ccc(Cl)cc5)CCC4)no3)CC2)c1F.
What is the InChIKey of N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine?
The InChIKey is FJBUWBRMMHPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O/c1-18-22(29)8-7-21(24(18)30)25(31)36-15-13-35(14-16-36)12-11-32-17-23-33-26(34-37-23)27(9-2-10-27)19-3-5-20(28)6-4-19/h3-8,25,32H,2,9-17H2,1H3.
What are the key properties of N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine?
N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine has a molecular weight of 534.03 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[(2,4-difluoro-3-methylphenyl)-fluoromethyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 69171185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).