(2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C18H19ClF3N5O — CID 118885604

About (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

(2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 118885604) has the molecular formula C18H19ClF3N5O and a molecular weight of 413.83 g/mol. Its IUPAC name is (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 118885604
• Molecular Formula: C18H19ClF3N5O
• Molecular Weight: 413.83 g/mol
• Exact Mass: 413.12
• IUPAC Name: (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(Cl)n1
• InChI: InChI=1S/C18H19ClF3N5O/c1-10-5-6-13(15(19)25-10)16(28)27-7-3-4-14(11(27)2)26-17-23-8-12(9-24-17)18(20,21)22/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,23,24,26)/t11-,14+/m0/s1
• InChIKey: CDXPCPVJYLXWSA-SMDDNHRTSA-N
• XLogP: 3.96
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.83
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 118885604) is (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(Cl)n1.

What is the InChIKey of (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is CDXPCPVJYLXWSA-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H19ClF3N5O/c1-10-5-6-13(15(19)25-10)16(28)27-7-3-4-14(11(27)2)26-17-23-8-12(9-24-17)18(20,21)22/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,23,24,26)/t11-,14+/m0/s1.

What are the key properties of (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

(2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 413.83 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 118885604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).