[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone

C20H20F6N4O4S — CID 46837249

IUPAC[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIInChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)30-7-5-29(6-8-30)13-10-27-18(28-11-13)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
InChIKeyQHVUTNKVJKGQJO-UHFFFAOYSA-N
MW526.46 g/mol
LogP3.19
Rot. Bonds5

About [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone (PubChem CID 46837249) has the molecular formula C20H20F6N4O4S and a molecular weight of 526.46 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
PubChem CID46837249
Molecular FormulaC20H20F6N4O4S
Molecular Weight526.46 g/mol
Exact Mass526.11
IUPAC Name[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIInChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)30-7-5-29(6-8-30)13-10-27-18(28-11-13)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
InChIKeyQHVUTNKVJKGQJO-UHFFFAOYSA-N
XLogP3.19
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone (CID 46837249) is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
The InChIKey is QHVUTNKVJKGQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)30-7-5-29(6-8-30)13-10-27-18(28-11-13)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone?
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone has a molecular weight of 526.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46837249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).