(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

C20H18ClF6N3O3S — CID 58348241

About (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (PubChem CID 58348241) has the molecular formula C20H18ClF6N3O3S and a molecular weight of 529.89 g/mol. Its IUPAC name is (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
• PubChem CID: 58348241
• Molecular Formula: C20H18ClF6N3O3S
• Molecular Weight: 529.89 g/mol
• Exact Mass: 529.07
• IUPAC Name: (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
• SMILES: CC(C)([C@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H18ClF6N3O3S/c1-18(2,34(32,33)13-5-3-4-12(8-13)19(22,23)24)11-6-7-30(15(31)9-11)17-28-10-14(16(21)29-17)20(25,26)27/h3-5,8,10-11H,6-7,9H2,1-2H3/t11-/m0/s1
• InChIKey: UPFOAHYNFYBFKD-NSHDSACASA-N
• XLogP: 5.16
• TPSA: 80.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.89
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?

The IUPAC name of (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (CID 58348241) is (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.

What is the SMILES notation for (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?

The canonical SMILES for (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is CC(C)([C@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?

The InChIKey is UPFOAHYNFYBFKD-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClF6N3O3S/c1-18(2,34(32,33)13-5-3-4-12(8-13)19(22,23)24)11-6-7-30(15(31)9-11)17-28-10-14(16(21)29-17)20(25,26)27/h3-5,8,10-11H,6-7,9H2,1-2H3/t11-/m0/s1.

What are the key properties of (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?

(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one has a molecular weight of 529.89 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is sourced from PubChem (CID 58348241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).