[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C16H17F3N4O3S — CID 121152214

IUPAC[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C16H17F3N4O3S/c1-22-9-6-20-15(22)27(25,26)12-4-7-23(8-5-12)14(24)11-2-3-13(21-10-11)16(17,18)19/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyXVHHBAIRUGMGBJ-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.91
Rot. Bonds3

About [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 121152214) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID121152214
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C16H17F3N4O3S/c1-22-9-6-20-15(22)27(25,26)12-4-7-23(8-5-12)14(24)11-2-3-13(21-10-11)16(17,18)19/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyXVHHBAIRUGMGBJ-UHFFFAOYSA-N
XLogP1.91
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 121152214) is [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is XVHHBAIRUGMGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-22-9-6-20-15(22)27(25,26)12-4-7-23(8-5-12)14(24)11-2-3-13(21-10-11)16(17,18)19/h2-3,6,9-10,12H,4-5,7-8H2,1H3.
What are the key properties of [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 402.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 121152214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).