4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

C17H19F4N5O2S — CID 133283635

IUPAC4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCCN1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F4N5O2S/c18-13-2-3-14(15(12-13)29(27,28)17(19,20)21)22-6-7-25-8-10-26(11-9-25)16-23-4-1-5-24-16/h1-5,12,22H,6-11H2
InChIKeyPLQBDIDYDYDMLT-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.14
Rot. Bonds6

About 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 133283635) has the molecular formula C17H19F4N5O2S and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID133283635
Molecular FormulaC17H19F4N5O2S
Molecular Weight433.43 g/mol
Exact Mass433.12
IUPAC Name4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCCN1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F4N5O2S/c18-13-2-3-14(15(12-13)29(27,28)17(19,20)21)22-6-7-25-8-10-26(11-9-25)16-23-4-1-5-24-16/h1-5,12,22H,6-11H2
InChIKeyPLQBDIDYDYDMLT-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (CID 133283635) is 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1cc(F)ccc1NCCN1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is PLQBDIDYDYDMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O2S/c18-13-2-3-14(15(12-13)29(27,28)17(19,20)21)22-6-7-25-8-10-26(11-9-25)16-23-4-1-5-24-16/h1-5,12,22H,6-11H2.
What are the key properties of 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 433.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133283635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).