1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine

C18H19F4N3O2S — CID 56665736

IUPAC1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C(c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C18H19F4N3O2S/c1-28(26,27)25-9-7-24(8-10-25)17(13-3-2-6-23-12-13)15-5-4-14(11-16(15)19)18(20,21)22/h2-6,11-12,17H,7-10H2,1H3
InChIKeyNKHRCSNSEGJWOV-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.91
Rot. Bonds4

About 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine

1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine (PubChem CID 56665736) has the molecular formula C18H19F4N3O2S and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine
PubChem CID56665736
Molecular FormulaC18H19F4N3O2S
Molecular Weight417.43 g/mol
Exact Mass417.11
IUPAC Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C(c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C18H19F4N3O2S/c1-28(26,27)25-9-7-24(8-10-25)17(13-3-2-6-23-12-13)15-5-4-14(11-16(15)19)18(20,21)22/h2-6,11-12,17H,7-10H2,1H3
InChIKeyNKHRCSNSEGJWOV-UHFFFAOYSA-N
XLogP2.91
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine (CID 56665736) is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(C(c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine?
The InChIKey is NKHRCSNSEGJWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O2S/c1-28(26,27)25-9-7-24(8-10-25)17(13-3-2-6-23-12-13)15-5-4-14(11-16(15)19)18(20,21)22/h2-6,11-12,17H,7-10H2,1H3.
What are the key properties of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine?
1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine has a molecular weight of 417.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 56665736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).