1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

C17H16F5N3O3S — CID 133424223

IUPAC1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(OC(F)F)cn2)CC1
InChIInChI=1S/C17H16F5N3O3S/c18-16(19)28-13-3-6-15(23-11-13)24-7-9-25(10-8-24)29(26,27)14-4-1-12(2-5-14)17(20,21)22/h1-6,11,16H,7-10H2
InChIKeyNMXQPPJOPRFOQW-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.21
Rot. Bonds5

About 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 133424223) has the molecular formula C17H16F5N3O3S and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID133424223
Molecular FormulaC17H16F5N3O3S
Molecular Weight437.39 g/mol
Exact Mass437.08
IUPAC Name1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(OC(F)F)cn2)CC1
InChIInChI=1S/C17H16F5N3O3S/c18-16(19)28-13-3-6-15(23-11-13)24-7-9-25(10-8-24)29(26,27)14-4-1-12(2-5-14)17(20,21)22/h1-6,11,16H,7-10H2
InChIKeyNMXQPPJOPRFOQW-UHFFFAOYSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 133424223) is 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(OC(F)F)cn2)CC1.
What is the InChIKey of 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is NMXQPPJOPRFOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O3S/c18-16(19)28-13-3-6-15(23-11-13)24-7-9-25(10-8-24)29(26,27)14-4-1-12(2-5-14)17(20,21)22/h1-6,11,16H,7-10H2.
What are the key properties of 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 437.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 133424223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).