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

C34H31ClF5N3O3 — CID 58919939

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(1R,2R)-2-phenylmethoxycyclopentyl]urea (PubChem CID 58919939) has the molecular formula C34H31ClF5N3O3 and a molecular weight of 660.08 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-[(1R,2R)-2-phenylmethoxycyclopentyl]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-[(1R,2R)-2-phenylmethoxycyclopentyl]urea
• PubChem CID: 58919939
• Molecular Formula: C34H31ClF5N3O3
• Molecular Weight: 660.08 g/mol
• Exact Mass: 659.20
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(1R,2R)-2-phenylmethoxycyclopentyl]urea
• SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C34H31ClF5N3O3/c35-25-14-15-30(41-20-25)33(19-22-8-3-1-4-9-22,24-16-26(36)18-27(17-24)46-34(39,40)31(37)38)43-32(44)42-28-12-7-13-29(28)45-21-23-10-5-2-6-11-23/h1-6,8-11,14-18,20,28-29,31H,7,12-13,19,21H2,(H2,42,43,44)/t28-,29-,33+/m1/s1
• InChIKey: FFBDFNLCHCQVPZ-JBKHTMJZSA-N
• XLogP: 8.03
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.08
LogP ≤ 5	8.03
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-[(1R,2R)-2-phenylmethoxycyclopentyl]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-[(1R,2R)-2-phenylmethoxycyclopentyl]urea (CID 58919939) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(1R,2R)-2-phenylmethoxycyclopentyl]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-[(1R,2R)-2-phenylmethoxycyclopentyl]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-[(1R,2R)-2-phenylmethoxycyclopentyl]urea is O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)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-[(1R,2R)-2-phenylmethoxycyclopentyl]urea?

The InChIKey is FFBDFNLCHCQVPZ-JBKHTMJZSA-N. The full InChI is InChI=1S/C34H31ClF5N3O3/c35-25-14-15-30(41-20-25)33(19-22-8-3-1-4-9-22,24-16-26(36)18-27(17-24)46-34(39,40)31(37)38)43-32(44)42-28-12-7-13-29(28)45-21-23-10-5-2-6-11-23/h1-6,8-11,14-18,20,28-29,31H,7,12-13,19,21H2,(H2,42,43,44)/t28-,29-,33+/m1/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-[(1R,2R)-2-phenylmethoxycyclopentyl]urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(1R,2R)-2-phenylmethoxycyclopentyl]urea has a molecular weight of 660.08 g/mol, XLogP of 8.03, 12 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-[(1R,2R)-2-phenylmethoxycyclopentyl]urea is sourced from PubChem (CID 58919939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).