1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

C16H22F3N3O3S — CID 170144187

IUPAC1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESCc1cc(C(F)(F)F)cnc1S(=O)(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-12-10-13(16(17,18)19)11-20-15(12)26(23,24)22-6-4-21(5-7-22)14-2-8-25-9-3-14/h10-11,14H,2-9H2,1H3
InChIKeyZAMSBVDYTPIYAQ-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.89
Rot. Bonds3

About 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (PubChem CID 170144187) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
PubChem CID170144187
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESCc1cc(C(F)(F)F)cnc1S(=O)(=O)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-12-10-13(16(17,18)19)11-20-15(12)26(23,24)22-6-4-21(5-7-22)14-2-8-25-9-3-14/h10-11,14H,2-9H2,1H3
InChIKeyZAMSBVDYTPIYAQ-UHFFFAOYSA-N
XLogP1.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (CID 170144187) is 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is Cc1cc(C(F)(F)F)cnc1S(=O)(=O)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The InChIKey is ZAMSBVDYTPIYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-12-10-13(16(17,18)19)11-20-15(12)26(23,24)22-6-4-21(5-7-22)14-2-8-25-9-3-14/h10-11,14H,2-9H2,1H3.
What are the key properties of 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine has a molecular weight of 393.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 170144187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).