4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide

C22H23F4N5O3S — CID 126507953

IUPAC4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide
SMILESCCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H23F4N5O3S/c1-2-29-10-12-30(13-11-29)35(32,33)31(18-6-4-3-5-7-18)15-17-9-8-16(14-19(17)23)20-27-28-21(34-20)22(24,25)26/h3-9,14H,2,10-13,15H2,1H3
InChIKeyLFMBBMBMQSXRJM-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.78
Rot. Bonds7

About 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide

4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507953) has the molecular formula C22H23F4N5O3S and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide
PubChem CID126507953
Molecular FormulaC22H23F4N5O3S
Molecular Weight513.52 g/mol
Exact Mass513.15
IUPAC Name4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide
SMILESCCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H23F4N5O3S/c1-2-29-10-12-30(13-11-29)35(32,33)31(18-6-4-3-5-7-18)15-17-9-8-16(14-19(17)23)20-27-28-21(34-20)22(24,25)26/h3-9,14H,2,10-13,15H2,1H3
InChIKeyLFMBBMBMQSXRJM-UHFFFAOYSA-N
XLogP3.78
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide with MolForge

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Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
N,N-Diethyl-2-{4-[2-fluoro-4-(5-isopropyl-[1,3,4]oxadiazol-2-yl)-phenyl]-piperazin-1-yl}-2-phenyl-acetamide
CID 42647272
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 31337835
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 145969783
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylaniline
CID 4797349
US10464911, Example 22
CID 126506972
US10464911, Example 45
CID 126507020
US10464911, Example 16
CID 126507523
US10464911, Example 34
CID 126507527
US10464911, Example 44
CID 126507648
US10464911, Example 40
CID 126507670
US10464911, Example 8
CID 126507720

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide (CID 126507953) is 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide is CCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1.
What is the InChIKey of 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide?
The InChIKey is LFMBBMBMQSXRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O3S/c1-2-29-10-12-30(13-11-29)35(32,33)31(18-6-4-3-5-7-18)15-17-9-8-16(14-19(17)23)20-27-28-21(34-20)22(24,25)26/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide?
4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide has a molecular weight of 513.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).