4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine

C16H16F4N4O2S — CID 102563444

IUPAC4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(C2CCCN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C16H16F4N4O2S/c17-11-3-4-13(14(8-11)27(25,26)16(18,19)20)24-7-1-2-10(9-24)12-5-6-22-15(21)23-12/h3-6,8,10H,1-2,7,9H2,(H2,21,22,23)
InChIKeyKNFXOZBDXGLDKT-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.88
Rot. Bonds3

About 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine

4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine (PubChem CID 102563444) has the molecular formula C16H16F4N4O2S and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine
PubChem CID102563444
Molecular FormulaC16H16F4N4O2S
Molecular Weight404.39 g/mol
Exact Mass404.09
IUPAC Name4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(C2CCCN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C16H16F4N4O2S/c17-11-3-4-13(14(8-11)27(25,26)16(18,19)20)24-7-1-2-10(9-24)12-5-6-22-15(21)23-12/h3-6,8,10H,1-2,7,9H2,(H2,21,22,23)
InChIKeyKNFXOZBDXGLDKT-UHFFFAOYSA-N
XLogP2.88
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-pyrrolidin-1-ylpiperidine
CID 133283522
[(3S)-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]methanol
CID 95697257
4-(1-ethylsulfonylpiperidin-3-yl)pyrimidin-2-amine
CID 110250142
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-4-methylpiperidin-3-ol
CID 133446523
4-[1-(4-bromo-2-pyridinyl)piperidin-3-yl]pyrimidin-2-amine
CID 146142672
4-[1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]piperidin-3-yl]pyrimidin-2-amine
CID 166255221
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-4-pyrazol-1-ylpiperidine
CID 133284456
4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1,4-thiazepane
CID 133283409
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940557
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940558
1-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperazine
CID 133283739
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110256085

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine (CID 102563444) is 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine is Nc1nccc(C2CCCN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)C2)n1.
What is the InChIKey of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is KNFXOZBDXGLDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O2S/c17-11-3-4-13(14(8-11)27(25,26)16(18,19)20)24-7-1-2-10(9-24)12-5-6-22-15(21)23-12/h3-6,8,10H,1-2,7,9H2,(H2,21,22,23).
What are the key properties of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine?
4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 404.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 102563444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).