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

C27H23ClF7N3O2 — CID 58920320

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea (PubChem CID 58920320) has the molecular formula C27H23ClF7N3O2 and a molecular weight of 589.90 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-(3,3-difluorocyclopentyl)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-(3,3-difluorocyclopentyl)urea
• PubChem CID: 58920320
• Molecular Formula: C27H23ClF7N3O2
• Molecular Weight: 589.90 g/mol
• Exact Mass: 589.14
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
• SMILES: C1CC(CC1NC(=O)N[C@](CC2=CC=CC=C2)(C3=NC=C(C=C3)Cl)C4=CC(=CC(=C4)F)OC(C(F)F)(F)F)(F)F
• InChI: InChI=1S/C27H23ClF7N3O2/c28-18-6-7-22(36-15-18)26(13-16-4-2-1-3-5-16,38-24(39)37-20-8-9-25(32,33)14-20)17-10-19(29)12-21(11-17)40-27(34,35)23(30)31/h1-7,10-12,15,20,23H,8-9,13-14H2,(H2,37,38,39)/t20?,26-/m0/s1
• InChIKey: AMAKXBAXHDIALG-GHZUAHJPSA-N
• XLogP: 7.20
• TPSA: 63.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: 851

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.90
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3,3-difluorocyclopentyl)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-(3,3-difluorocyclopentyl)urea (CID 58920320) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)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-(3,3-difluorocyclopentyl)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-(3,3-difluorocyclopentyl)urea is C1CC(CC1NC(=O)N[C@](CC2=CC=CC=C2)(C3=NC=C(C=C3)Cl)C4=CC(=CC(=C4)F)OC(C(F)F)(F)F)(F)F.

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-(3,3-difluorocyclopentyl)urea?

The InChIKey is AMAKXBAXHDIALG-GHZUAHJPSA-N. The full InChI is InChI=1S/C27H23ClF7N3O2/c28-18-6-7-22(36-15-18)26(13-16-4-2-1-3-5-16,38-24(39)37-20-8-9-25(32,33)14-20)17-10-19(29)12-21(11-17)40-27(34,35)23(30)31/h1-7,10-12,15,20,23H,8-9,13-14H2,(H2,37,38,39)/t20?,26-/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-(3,3-difluorocyclopentyl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea has a molecular weight of 589.90 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3,3-difluorocyclopentyl)urea is sourced from PubChem (CID 58920320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).