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

C26H22ClF6N3O — CID 87705545

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

1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea (PubChem CID 87705545) has the molecular formula C26H22ClF6N3O and a molecular weight of 541.92 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
• PubChem CID: 87705545
• Molecular Formula: C26H22ClF6N3O
• Molecular Weight: 541.92 g/mol
• Exact Mass: 541.14
• IUPAC Name: 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
• SMILES: O=C(NCC(c1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)NC1CCC(F)(F)C1
• InChI: InChI=1S/C26H22ClF6N3O/c27-19-6-7-22(34-14-19)25(16-4-2-1-3-5-16,17-10-18(26(31,32)33)12-20(28)11-17)15-35-23(37)36-21-8-9-24(29,30)13-21/h1-7,10-12,14,21H,8-9,13,15H2,(H2,35,36,37)
• InChIKey: MPMOXHKFVXZIQV-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.92
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea?

The IUPAC name of 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea (CID 87705545) is 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea.

What is the SMILES notation for 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea?

The canonical SMILES for 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea is O=C(NCC(c1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)NC1CCC(F)(F)C1.

What is the InChIKey of 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea?

The InChIKey is MPMOXHKFVXZIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF6N3O/c27-19-6-7-22(34-14-19)25(16-4-2-1-3-5-16,17-10-18(26(31,32)33)12-20(28)11-17)15-35-23(37)36-21-8-9-24(29,30)13-21/h1-7,10-12,14,21H,8-9,13,15H2,(H2,35,36,37).

What are the key properties of 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea?

1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea has a molecular weight of 541.92 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea is sourced from PubChem (CID 87705545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).