[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid

C28H34F6N6O5S — CID 146217558

About [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid

[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid (PubChem CID 146217558) has the molecular formula C28H34F6N6O5S and a molecular weight of 680.67 g/mol. Its IUPAC name is [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.

Molecular Properties

• Compound Name: [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
• PubChem CID: 146217558
• Molecular Formula: C28H34F6N6O5S
• Molecular Weight: 680.67 g/mol
• Exact Mass: 680.22
• IUPAC Name: [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
• SMILES: O=C(CCCC1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O
• InChI: InChI=1S/C28H34F6N6O5S/c29-27(30,31)20-6-4-19(5-7-20)8-12-35-25(42)21-11-15-40(21)23-16-22(37-26(38-23)28(32,33)34)39-13-9-18(10-14-39)2-1-3-24(41)36-17-46(43,44)45/h4-7,16,18,21H,1-3,8-15,17H2,(H,35,42)(H,36,41)(H,43,44,45)
• InChIKey: SAYLRCNNXJSFMI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

The IUPAC name of [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid (CID 146217558) is [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.

What is the SMILES notation for [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

The canonical SMILES for [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid is O=C(CCCC1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O.

What is the InChIKey of [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

The InChIKey is SAYLRCNNXJSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N6O5S/c29-27(30,31)20-6-4-19(5-7-20)8-12-35-25(42)21-11-15-40(21)23-16-22(37-26(38-23)28(32,33)34)39-13-9-18(10-14-39)2-1-3-24(41)36-17-46(43,44)45/h4-7,16,18,21H,1-3,8-15,17H2,(H,35,42)(H,36,41)(H,43,44,45).

What are the key properties of [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid has a molecular weight of 680.67 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid is sourced from PubChem (CID 146217558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).