1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[1-(trifluoromethyl)cyclopropyl]urea

C26H20ClF8N3O2 — CID 58920189

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[1-(trifluoromethyl)cyclopropyl]urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[1-(trifluoromethyl)cyclopropyl]urea (PubChem CID 58920189) has the molecular formula C26H20ClF8N3O2 and a molecular weight of 593.90 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-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]urea
• PubChem CID: 58920189
• Molecular Formula: C26H20ClF8N3O2
• Molecular Weight: 593.90 g/mol
• Exact Mass: 593.11
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
• SMILES: O=C(NC1(C(F)(F)F)CC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C26H20ClF8N3O2/c27-17-6-7-20(36-14-17)24(13-15-4-2-1-3-5-15,38-22(39)37-23(8-9-23)26(33,34)35)16-10-18(28)12-19(11-16)40-25(31,32)21(29)30/h1-7,10-12,14,21H,8-9,13H2,(H2,37,38,39)/t24-/m0/s1
• InChIKey: NISXLNFGGHSSQE-DEOSSOPVSA-N
• XLogP: 6.99
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.90
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]urea (CID 58920189) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]urea is O=C(NC1(C(F)(F)F)CC1)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-[1-(trifluoromethyl)cyclopropyl]urea?

The InChIKey is NISXLNFGGHSSQE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H20ClF8N3O2/c27-17-6-7-20(36-14-17)24(13-15-4-2-1-3-5-15,38-22(39)37-23(8-9-23)26(33,34)35)16-10-18(28)12-19(11-16)40-25(31,32)21(29)30/h1-7,10-12,14,21H,8-9,13H2,(H2,37,38,39)/t24-/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-[1-(trifluoromethyl)cyclopropyl]urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[1-(trifluoromethyl)cyclopropyl]urea has a molecular weight of 593.90 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 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-[1-(trifluoromethyl)cyclopropyl]urea is sourced from PubChem (CID 58920189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).