1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine

C19H23ClF3N5O4S — CID 175973969

About 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine

1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine (PubChem CID 175973969) has the molecular formula C19H23ClF3N5O4S and a molecular weight of 509.94 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine
• PubChem CID: 175973969
• Molecular Formula: C19H23ClF3N5O4S
• Molecular Weight: 509.94 g/mol
• Exact Mass: 509.11
• IUPAC Name: 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine
• SMILES: NC1N=C(OC2CCOC2)C(C(F)(F)F)=CN1C1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
• InChI: InChI=1S/C19H23ClF3N5O4S/c20-16-2-1-14(9-25-16)33(29,30)27-6-3-12(4-7-27)28-10-15(19(21,22)23)17(26-18(28)24)32-13-5-8-31-11-13/h1-2,9-10,12-13,18H,3-8,11,24H2
• InChIKey: FZBHJJVGWPCXKS-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 110.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.94
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine?

The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine (CID 175973969) is 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine.

What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine?

The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine is NC1N=C(OC2CCOC2)C(C(F)(F)F)=CN1C1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1.

What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine?

The InChIKey is FZBHJJVGWPCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5O4S/c20-16-2-1-14(9-25-16)33(29,30)27-6-3-12(4-7-27)28-10-15(19(21,22)23)17(26-18(28)24)32-13-5-8-31-11-13/h1-2,9-10,12-13,18H,3-8,11,24H2.

What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine?

1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine has a molecular weight of 509.94 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)-2H-pyrimidin-2-amine is sourced from PubChem (CID 175973969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).