4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine

C16H16ClF3N4O2S — CID 54583005

IUPAC4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1)C(F)(F)F
InChIInChI=1S/C16H16ClF3N4O2S/c17-12-3-1-11(2-4-12)14-5-8-21-15(23-14)22-13-6-9-24(10-7-13)27(25,26)16(18,19)20/h1-5,8,13H,6-7,9-10H2,(H,21,22,23)
InChIKeyJDAJYPUWHXSOJJ-UHFFFAOYSA-N
MW420.84 g/mol
LogP3.52
Rot. Bonds4

About 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine

4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine (PubChem CID 54583005) has the molecular formula C16H16ClF3N4O2S and a molecular weight of 420.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine
PubChem CID54583005
Molecular FormulaC16H16ClF3N4O2S
Molecular Weight420.84 g/mol
Exact Mass420.06
IUPAC Name4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine
SMILESO=S(=O)(N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1)C(F)(F)F
InChIInChI=1S/C16H16ClF3N4O2S/c17-12-3-1-11(2-4-12)14-5-8-21-15(23-14)22-13-6-9-24(10-7-13)27(25,26)16(18,19)20/h1-5,8,13H,6-7,9-10H2,(H,21,22,23)
InChIKeyJDAJYPUWHXSOJJ-UHFFFAOYSA-N
XLogP3.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine (CID 54583005) is 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine is O=S(=O)(N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1)C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is JDAJYPUWHXSOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2S/c17-12-3-1-11(2-4-12)14-5-8-21-15(23-14)22-13-6-9-24(10-7-13)27(25,26)16(18,19)20/h1-5,8,13H,6-7,9-10H2,(H,21,22,23).
What are the key properties of 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 420.84 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 54583005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).