[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

C22H25F2N3O4S — CID 55396603

IUPAC[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccc(OC(F)F)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H25F2N3O4S/c23-22(24)31-18-7-5-16(6-8-18)25-20-4-2-1-3-19(20)21(28)27-12-10-26(11-13-27)17-9-14-32(29,30)15-17/h1-8,17,22,25H,9-15H2
InChIKeyNUWQNXOSYXJZJU-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.98
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 55396603) has the molecular formula C22H25F2N3O4S and a molecular weight of 465.52 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID55396603
Molecular FormulaC22H25F2N3O4S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccc(OC(F)F)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H25F2N3O4S/c23-22(24)31-18-7-5-16(6-8-18)25-20-4-2-1-3-19(20)21(28)27-12-10-26(11-13-27)17-9-14-32(29,30)15-17/h1-8,17,22,25H,9-15H2
InChIKeyNUWQNXOSYXJZJU-UHFFFAOYSA-N
XLogP2.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 55396603) is [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is O=C(c1ccccc1Nc1ccc(OC(F)F)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is NUWQNXOSYXJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S/c23-22(24)31-18-7-5-16(6-8-18)25-20-4-2-1-3-19(20)21(28)27-12-10-26(11-13-27)17-9-14-32(29,30)15-17/h1-8,17,22,25H,9-15H2.
What are the key properties of [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 465.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55396603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).