1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

C18H24F3N3O3S — CID 170144096

IUPAC1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1C1CC1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C18H24F3N3O3S/c19-18(20,21)16-4-3-15(17(22-16)13-1-2-13)28(25,26)24-9-7-23(8-10-24)14-5-11-27-12-6-14/h3-4,13-14H,1-2,5-12H2
InChIKeyQGTGZUJTZCDVDY-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.46
Rot. Bonds4

About 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (PubChem CID 170144096) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
PubChem CID170144096
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1C1CC1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C18H24F3N3O3S/c19-18(20,21)16-4-3-15(17(22-16)13-1-2-13)28(25,26)24-9-7-23(8-10-24)14-5-11-27-12-6-14/h3-4,13-14H,1-2,5-12H2
InChIKeyQGTGZUJTZCDVDY-UHFFFAOYSA-N
XLogP2.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 169161271
1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144124
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
CID 126792044
(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175980902
4-[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]morpholine
CID 129398340
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxetan-3-ylmethyl)piperazine
CID 170143940
7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634874
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
1-[(6-methoxy-4-methyl-3-pyridinyl)sulfonyl]-4-(oxan-4-yl)piperazine
CID 170143993

Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (CID 170144096) is 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is O=S(=O)(c1ccc(C(F)(F)F)nc1C1CC1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The InChIKey is QGTGZUJTZCDVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c19-18(20,21)16-4-3-15(17(22-16)13-1-2-13)28(25,26)24-9-7-23(8-10-24)14-5-11-27-12-6-14/h3-4,13-14H,1-2,5-12H2.
What are the key properties of 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine has a molecular weight of 419.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 170144096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).