1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea

C28H27ClF5N3O3 — CID 58919924

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea (PubChem CID 58919924) has the molecular formula C28H27ClF5N3O3 and a molecular weight of 583.99 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea
• PubChem CID: 58919924
• Molecular Formula: C28H27ClF5N3O3
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.17
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea
• SMILES: CC(=O)CC(C)(C)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C28H27ClF5N3O3/c1-17(38)14-26(2,3)36-25(39)37-27(15-18-7-5-4-6-8-18,23-10-9-20(29)16-35-23)19-11-21(30)13-22(12-19)40-28(33,34)24(31)32/h4-13,16,24H,14-15H2,1-3H3,(H2,36,37,39)/t27-/m0/s1
• InChIKey: DSEXLFGIFDCAQN-MHZLTWQESA-N
• XLogP: 6.65
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea (CID 58919924) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea is CC(=O)CC(C)(C)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea?

The InChIKey is DSEXLFGIFDCAQN-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27ClF5N3O3/c1-17(38)14-26(2,3)36-25(39)37-27(15-18-7-5-4-6-8-18,23-10-9-20(29)16-35-23)19-11-21(30)13-22(12-19)40-28(33,34)24(31)32/h4-13,16,24H,14-15H2,1-3H3,(H2,36,37,39)/t27-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea has a molecular weight of 583.99 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2-methyl-4-oxopentan-2-yl)urea is sourced from PubChem (CID 58919924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).