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

C25H17ClF11N3O2 — CID 58921717

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (PubChem CID 58921717) has the molecular formula C25H17ClF11N3O2 and a molecular weight of 635.86 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-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
• PubChem CID: 58921717
• Molecular Formula: C25H17ClF11N3O2
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.08
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
• SMILES: O=C(NC(C(F)(F)F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C25H17ClF11N3O2/c26-15-6-7-18(38-12-15)22(11-13-4-2-1-3-5-13,40-21(41)39-19(23(30,31)32)24(33,34)35)14-8-16(27)10-17(9-14)42-25(36,37)20(28)29/h1-10,12,19-20H,11H2,(H2,39,40,41)/t22-/m0/s1
• InChIKey: RMURZSRCUIWPQB-QFIPXVFZSA-N
• XLogP: 7.39
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	7.39
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-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (CID 58921717) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea is O=C(NC(C(F)(F)F)C(F)(F)F)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-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?

The InChIKey is RMURZSRCUIWPQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H17ClF11N3O2/c26-15-6-7-18(38-12-15)22(11-13-4-2-1-3-5-13,40-21(41)39-19(23(30,31)32)24(33,34)35)14-8-16(27)10-17(9-14)42-25(36,37)20(28)29/h1-10,12,19-20H,11H2,(H2,39,40,41)/t22-/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-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea has a molecular weight of 635.86 g/mol, XLogP of 7.39, 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-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea is sourced from PubChem (CID 58921717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).