(E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide

C20H18F3N3O5S — CID 166920874

IUPAC(E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(S(=O)c2ccc(OC(F)(F)F)cc2)CC1=O)NO
InChIInChI=1S/C20H18F3N3O5S/c21-20(22,23)31-15-6-8-16(9-7-15)32(30)25-11-12-26(19(28)13-25)17-4-2-1-3-14(17)5-10-18(27)24-29/h1-10,29H,11-13H2,(H,24,27)/b10-5+
InChIKeyCXLKFQNMWHSDHA-BJMVGYQFSA-N
MW469.44 g/mol
LogP2.48
Rot. Bonds6

About (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 166920874) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide
PubChem CID166920874
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name(E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(S(=O)c2ccc(OC(F)(F)F)cc2)CC1=O)NO
InChIInChI=1S/C20H18F3N3O5S/c21-20(22,23)31-15-6-8-16(9-7-15)32(30)25-11-12-26(19(28)13-25)17-4-2-1-3-14(17)5-10-18(27)24-29/h1-10,29H,11-13H2,(H,24,27)/b10-5+
InChIKeyCXLKFQNMWHSDHA-BJMVGYQFSA-N
XLogP2.48
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide (CID 166920874) is (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1N1CCN(S(=O)c2ccc(OC(F)(F)F)cc2)CC1=O)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is CXLKFQNMWHSDHA-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c21-20(22,23)31-15-6-8-16(9-7-15)32(30)25-11-12-26(19(28)13-25)17-4-2-1-3-14(17)5-10-18(27)24-29/h1-10,29H,11-13H2,(H,24,27)/b10-5+.
What are the key properties of (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 469.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[2-oxo-4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166920874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).