carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate

C26H22ClF4N5O6 — CID 91281769

About carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate (PubChem CID 91281769) has the molecular formula C26H22ClF4N5O6 and a molecular weight of 611.94 g/mol. Its IUPAC name is carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate
• PubChem CID: 91281769
• Molecular Formula: C26H22ClF4N5O6
• Molecular Weight: 611.94 g/mol
• Exact Mass: 611.12
• IUPAC Name: carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate
• SMILES: NC(=O)OC(=O)c1cc(Oc2ccc(N3NC(CCCO)CN(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)c(F)c2)ccn1
• InChI: InChI=1S/C26H22ClF4N5O6/c27-19-5-3-15(10-18(19)26(29,30)31)35-13-14(2-1-9-37)34-36(25(35)40)22-6-4-16(11-20(22)28)41-17-7-8-33-21(12-17)23(38)42-24(32)39/h3-8,10-12,14,34,37H,1-2,9,13H2,(H2,32,39)
• InChIKey: CRULFJKTRNDBQU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 147.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

The IUPAC name of carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate (CID 91281769) is carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

The canonical SMILES for carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate is NC(=O)OC(=O)c1cc(Oc2ccc(N3NC(CCCO)CN(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)c(F)c2)ccn1.

What is the InChIKey of carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

The InChIKey is CRULFJKTRNDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O6/c27-19-5-3-15(10-18(19)26(29,30)31)35-13-14(2-1-9-37)34-36(25(35)40)22-6-4-16(11-20(22)28)41-17-7-8-33-21(12-17)23(38)42-24(32)39/h3-8,10-12,14,34,37H,1-2,9,13H2,(H2,32,39).

What are the key properties of carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate?

carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate has a molecular weight of 611.94 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-hydroxypropyl)-3-oxo-1,2,4-triazinan-2-yl]-3-fluorophenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 91281769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).