[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane

C21H19ClF7N3O3 — CID 156644014

About [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane

[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane (PubChem CID 156644014) has the molecular formula C21H19ClF7N3O3 and a molecular weight of 529.84 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane
• PubChem CID: 156644014
• Molecular Formula: C21H19ClF7N3O3
• Molecular Weight: 529.84 g/mol
• Exact Mass: 529.10
• IUPAC Name: [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane
• SMILES: CCC(F)(F)F.O=C(Nc1c(F)cccc1Cl)c1cc(F)c(NC(=O)N2CCC(F)C2)cc1OF
• InChI: InChI=1S/C18H14ClF4N3O3.C3H5F3/c19-11-2-1-3-12(21)16(11)25-17(27)10-6-13(22)14(7-15(10)29-23)24-18(28)26-5-4-9(20)8-26;1-2-3(4,5)6/h1-3,6-7,9H,4-5,8H2,(H,24,28)(H,25,27);2H2,1H3
• InChIKey: WFGVOYMIYGVPKG-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.84
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane?

The IUPAC name of [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane (CID 156644014) is [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane.

What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane?

The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane is CCC(F)(F)F.O=C(Nc1c(F)cccc1Cl)c1cc(F)c(NC(=O)N2CCC(F)C2)cc1OF.

What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane?

The InChIKey is WFGVOYMIYGVPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O3.C3H5F3/c19-11-2-1-3-12(21)16(11)25-17(27)10-6-13(22)14(7-15(10)29-23)24-18(28)26-5-4-9(20)8-26;1-2-3(4,5)6/h1-3,6-7,9H,4-5,8H2,(H,24,28)(H,25,27);2H2,1H3.

What are the key properties of [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane?

[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane has a molecular weight of 529.84 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane is sourced from PubChem (CID 156644014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).