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

C24H25F4N5O4S — CID 126507982

IUPACN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C24H25F4N5O4S/c1-16(2)22(34)31-10-12-32(13-11-31)38(35,36)33(19-6-4-3-5-7-19)15-18-9-8-17(14-20(18)25)21-29-30-23(37-21)24(26,27)28/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyYIMYMZMBPHDTOB-UHFFFAOYSA-N
MW555.55 g/mol
LogP3.95
Rot. Bonds7

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

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507982) has the molecular formula C24H25F4N5O4S and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide
PubChem CID126507982
Molecular FormulaC24H25F4N5O4S
Molecular Weight555.55 g/mol
Exact Mass555.16
IUPAC NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C24H25F4N5O4S/c1-16(2)22(34)31-10-12-32(13-11-31)38(35,36)33(19-6-4-3-5-7-19)15-18-9-8-17(14-20(18)25)21-29-30-23(37-21)24(26,27)28/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyYIMYMZMBPHDTOB-UHFFFAOYSA-N
XLogP3.95
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide (CID 126507982) is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-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-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide is CC(C)C(=O)N1CCN(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-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
The InChIKey is YIMYMZMBPHDTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O4S/c1-16(2)22(34)31-10-12-32(13-11-31)38(35,36)33(19-6-4-3-5-7-19)15-18-9-8-17(14-20(18)25)21-29-30-23(37-21)24(26,27)28/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide has a molecular weight of 555.55 g/mol, XLogP of 3.95, 7 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-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).