1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea

C25H18Cl2F4N4O2S — CID 58920563

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea (PubChem CID 58920563) has the molecular formula C25H18Cl2F4N4O2S and a molecular weight of 585.41 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea
• PubChem CID: 58920563
• Molecular Formula: C25H18Cl2F4N4O2S
• Molecular Weight: 585.41 g/mol
• Exact Mass: 584.05
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea
• SMILES: O=C(Nc1ncc(Cl)s1)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C25H18Cl2F4N4O2S/c26-17-9-10-19(32-13-17)24(12-15-5-2-1-3-6-15,35-22(36)34-23-33-14-20(27)38-23)16-7-4-8-18(11-16)37-25(30,31)21(28)29/h1-11,13-14,21H,12H2,(H2,33,34,35,36)/t24-/m0/s1
• InChIKey: JNCNRJRFDXVANM-DEOSSOPVSA-N
• XLogP: 7.39
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea (CID 58920563) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea is O=C(Nc1ncc(Cl)s1)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea?

The InChIKey is JNCNRJRFDXVANM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H18Cl2F4N4O2S/c26-17-9-10-19(32-13-17)24(12-15-5-2-1-3-6-15,35-22(36)34-23-33-14-20(27)38-23)16-7-4-8-18(11-16)37-25(30,31)21(28)29/h1-11,13-14,21H,12H2,(H2,33,34,35,36)/t24-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea has a molecular weight of 585.41 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 58920563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).