1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea

C26H25ClF5N3O2 — CID 58920795

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea (PubChem CID 58920795) has the molecular formula C26H25ClF5N3O2 and a molecular weight of 541.95 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea
• PubChem CID: 58920795
• Molecular Formula: C26H25ClF5N3O2
• Molecular Weight: 541.95 g/mol
• Exact Mass: 541.16
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea
• SMILES: Cc1ccc(C[C@](NC(=O)NC(C)C)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C26H25ClF5N3O2/c1-15(2)34-24(36)35-25(22-9-8-19(27)14-33-22,13-17-6-4-16(3)5-7-17)18-10-20(28)12-21(11-18)37-26(31,32)23(29)30/h4-12,14-15,23H,13H2,1-3H3,(H2,34,35,36)/t25-/m0/s1
• InChIKey: QYDJWSJCGUSJCJ-VWLOTQADSA-N
• XLogP: 6.61
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.95
LogP ≤ 5	6.61
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-(4-methylphenyl)ethyl]-3-propan-2-ylurea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea (CID 58920795) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea is Cc1ccc(C[C@](NC(=O)NC(C)C)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea?

The InChIKey is QYDJWSJCGUSJCJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25ClF5N3O2/c1-15(2)34-24(36)35-25(22-9-8-19(27)14-33-22,13-17-6-4-16(3)5-7-17)18-10-20(28)12-21(11-18)37-26(31,32)23(29)30/h4-12,14-15,23H,13H2,1-3H3,(H2,34,35,36)/t25-/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-(4-methylphenyl)ethyl]-3-propan-2-ylurea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea has a molecular weight of 541.95 g/mol, XLogP of 6.61, 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-(4-methylphenyl)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 58920795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).