N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline

C25H30F3N5O2 — CID 171831931

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline
SMILESCCN1CCN(CCOc2ccc(N(C)Cc3ccc(-c4nnc(C(F)F)o4)cc3F)cc2)CC1
InChIInChI=1S/C25H30F3N5O2/c1-3-32-10-12-33(13-11-32)14-15-34-21-8-6-20(7-9-21)31(2)17-19-5-4-18(16-22(19)26)24-29-30-25(35-24)23(27)28/h4-9,16,23H,3,10-15,17H2,1-2H3
InChIKeyFSAIVYYVAZKTJT-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.47
Rot. Bonds10

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline (PubChem CID 171831931) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline
PubChem CID171831931
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline
SMILESCCN1CCN(CCOc2ccc(N(C)Cc3ccc(-c4nnc(C(F)F)o4)cc3F)cc2)CC1
InChIInChI=1S/C25H30F3N5O2/c1-3-32-10-12-33(13-11-32)14-15-34-21-8-6-20(7-9-21)31(2)17-19-5-4-18(16-22(19)26)24-29-30-25(35-24)23(27)28/h4-9,16,23H,3,10-15,17H2,1-2H3
InChIKeyFSAIVYYVAZKTJT-UHFFFAOYSA-N
XLogP4.47
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]formamide
CID 155729304
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide
CID 145239246
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethyl-4-fluoro-N-phenylpiperidine-4-carboxamide
CID 156891786
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine
CID 167496855
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide
CID 126505989
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 159504372
1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine
CID 167496910
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
CID 126508294
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 126505943
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide
CID 170591411

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline (CID 171831931) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline is CCN1CCN(CCOc2ccc(N(C)Cc3ccc(-c4nnc(C(F)F)o4)cc3F)cc2)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline?
The InChIKey is FSAIVYYVAZKTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-3-32-10-12-33(13-11-32)14-15-34-21-8-6-20(7-9-21)31(2)17-19-5-4-18(16-22(19)26)24-29-30-25(35-24)23(27)28/h4-9,16,23H,3,10-15,17H2,1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline has a molecular weight of 489.54 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline is sourced from PubChem (CID 171831931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).