1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea

C26H24ClF4N3O2 — CID 154434259

About 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea

1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea (PubChem CID 154434259) has the molecular formula C26H24ClF4N3O2 and a molecular weight of 521.94 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea
• PubChem CID: 154434259
• Molecular Formula: C26H24ClF4N3O2
• Molecular Weight: 521.94 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea
• SMILES: O=C(N[C@H]1CCC(O)C1)N(CC(F)(c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C26H24ClF4N3O2/c27-20-9-12-23(32-15-20)34(24(36)33-21-10-11-22(35)14-21)16-25(28,17-5-2-1-3-6-17)18-7-4-8-19(13-18)26(29,30)31/h1-9,12-13,15,21-22,35H,10-11,14,16H2,(H,33,36)/t21-,22?,25?/m0/s1
• InChIKey: CIONNONYNFZTTG-LBXYRFPKSA-N
• XLogP: 6.10
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.94
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea?

The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea (CID 154434259) is 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea.

What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea?

The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea is O=C(N[C@H]1CCC(O)C1)N(CC(F)(c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea?

The InChIKey is CIONNONYNFZTTG-LBXYRFPKSA-N. The full InChI is InChI=1S/C26H24ClF4N3O2/c27-20-9-12-23(32-15-20)34(24(36)33-21-10-11-22(35)14-21)16-25(28,17-5-2-1-3-6-17)18-7-4-8-19(13-18)26(29,30)31/h1-9,12-13,15,21-22,35H,10-11,14,16H2,(H,33,36)/t21-,22?,25?/m0/s1.

What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea?

1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea has a molecular weight of 521.94 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyridinyl)-1-[2-fluoro-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1S)-3-hydroxycyclopentyl]urea is sourced from PubChem (CID 154434259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).