carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate

C22H26ClF3N2O7S — CID 87698006

About carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate

carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate (PubChem CID 87698006) has the molecular formula C22H26ClF3N2O7S and a molecular weight of 554.97 g/mol. Its IUPAC name is carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate.

Molecular Properties

• Compound Name: carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate
• PubChem CID: 87698006
• Molecular Formula: C22H26ClF3N2O7S
• Molecular Weight: 554.97 g/mol
• Exact Mass: 554.11
• IUPAC Name: carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate
• SMILES: COCCOc1ccc(CC(CC(C)C)S(=O)(=O)OC(N)=O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C22H26ClF3N2O7S/c1-13(2)8-17(36(30,31)35-21(27)29)9-14-4-5-16(33-7-6-32-3)11-19(14)34-20-18(23)10-15(12-28-20)22(24,25)26/h4-5,10-13,17H,6-9H2,1-3H3,(H2,27,29)
• InChIKey: VDDLBFLSWMPTTI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 127.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.97
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate?

The IUPAC name of carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate (CID 87698006) is carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate.

What is the SMILES notation for carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate?

The canonical SMILES for carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate is COCCOc1ccc(CC(CC(C)C)S(=O)(=O)OC(N)=O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate?

The InChIKey is VDDLBFLSWMPTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2O7S/c1-13(2)8-17(36(30,31)35-21(27)29)9-14-4-5-16(33-7-6-32-3)11-19(14)34-20-18(23)10-15(12-28-20)22(24,25)26/h4-5,10-13,17H,6-9H2,1-3H3,(H2,27,29).

What are the key properties of carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate?

carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate has a molecular weight of 554.97 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-4-methylpentane-2-sulfonate is sourced from PubChem (CID 87698006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).