3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea

C34H32ClF4N3O2 — CID 58920905

About 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea

3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea (PubChem CID 58920905) has the molecular formula C34H32ClF4N3O2 and a molecular weight of 626.09 g/mol. Its IUPAC name is 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea.

Molecular Properties

• Compound Name: 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea
• PubChem CID: 58920905
• Molecular Formula: C34H32ClF4N3O2
• Molecular Weight: 626.09 g/mol
• Exact Mass: 625.21
• IUPAC Name: 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C34H32ClF4N3O2/c35-26-19-20-30(40-23-26)33(22-24-11-4-1-5-12-24,25-13-10-18-29(21-25)44-34(38,39)31(36)37)41-32(43)42(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-2,4-7,10-15,18-21,23,28,31H,3,8-9,16-17,22H2,(H,41,43)/t33-/m0/s1
• InChIKey: JVRHAKHKKVPUCM-XIFFEERXSA-N
• XLogP: 9.01
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.09
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
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 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea?

The IUPAC name of 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea (CID 58920905) is 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea.

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

The canonical SMILES for 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea is O=C(N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N(c1ccccc1)C1CCCCC1.

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

The InChIKey is JVRHAKHKKVPUCM-XIFFEERXSA-N. The full InChI is InChI=1S/C34H32ClF4N3O2/c35-26-19-20-30(40-23-26)33(22-24-11-4-1-5-12-24,25-13-10-18-29(21-25)44-34(38,39)31(36)37)41-32(43)42(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-2,4-7,10-15,18-21,23,28,31H,3,8-9,16-17,22H2,(H,41,43)/t33-/m0/s1.

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

3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea has a molecular weight of 626.09 g/mol, XLogP of 9.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea is sourced from PubChem (CID 58920905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).