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

C21H21F4N5O3S — CID 126507720

IUPACN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H21F4N5O3S/c1-28-9-11-29(12-10-28)34(31,32)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)19-26-27-20(33-19)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyRSBWQRJDIHARHV-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.39
Rot. Bonds6

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

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507720) has the molecular formula C21H21F4N5O3S and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide
PubChem CID126507720
Molecular FormulaC21H21F4N5O3S
Molecular Weight499.49 g/mol
Exact Mass499.13
IUPAC NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H21F4N5O3S/c1-28-9-11-29(12-10-28)34(31,32)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)19-26-27-20(33-19)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyRSBWQRJDIHARHV-UHFFFAOYSA-N
XLogP3.39
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.39
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 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 20
CID 126507811

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide (CID 126507720) is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide is CN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide?
The InChIKey is RSBWQRJDIHARHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O3S/c1-28-9-11-29(12-10-28)34(31,32)30(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)19-26-27-20(33-19)21(23,24)25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide?
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 499.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).