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

C21H20F5N5O3S — CID 126506972

IUPACN-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C21H20F5N5O3S/c1-29-7-9-30(10-8-29)35(32,33)31(17-4-2-3-16(22)12-17)13-15-6-5-14(11-18(15)23)19-27-28-20(34-19)21(24,25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeySKERKVZQZGFZSS-UHFFFAOYSA-N
MW517.48 g/mol
LogP3.53
Rot. Bonds6

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

N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide (PubChem CID 126506972) has the molecular formula C21H20F5N5O3S and a molecular weight of 517.48 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide
PubChem CID126506972
Molecular FormulaC21H20F5N5O3S
Molecular Weight517.48 g/mol
Exact Mass517.12
IUPAC NameN-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C21H20F5N5O3S/c1-29-7-9-30(10-8-29)35(32,33)31(17-4-2-3-16(22)12-17)13-15-6-5-14(11-18(15)23)19-27-28-20(34-19)21(24,25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeySKERKVZQZGFZSS-UHFFFAOYSA-N
XLogP3.53
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 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
US10464911, Example 20
CID 126507811

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide?
The IUPAC name of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide (CID 126506972) is N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide is CN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide?
The InChIKey is SKERKVZQZGFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O3S/c1-29-7-9-30(10-8-29)35(32,33)31(17-4-2-3-16(22)12-17)13-15-6-5-14(11-18(15)23)19-27-28-20(34-19)21(24,25)26/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide?
N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide has a molecular weight of 517.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 126506972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).