1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C26H25F4N3O — CID 58920867

IUPAC1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(F)cn1
InChIInChI=1S/C26H25F4N3O/c27-21-13-14-23(31-17-21)25(16-18-7-2-1-3-8-18,33-24(34)32-22-11-4-5-12-22)19-9-6-10-20(15-19)26(28,29)30/h1-3,6-10,13-15,17,22H,4-5,11-12,16H2,(H2,32,33,34)
InChIKeyGYYYHQSZFDEFKT-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.97
Rot. Bonds6

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

1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 58920867) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID58920867
Molecular FormulaC26H25F4N3O
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Name1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(F)cn1
InChIInChI=1S/C26H25F4N3O/c27-21-13-14-23(31-17-21)25(16-18-7-2-1-3-8-18,33-24(34)32-22-11-4-5-12-22)19-9-6-10-20(15-19)26(28,29)30/h1-3,6-10,13-15,17,22H,4-5,11-12,16H2,(H2,32,33,34)
InChIKeyGYYYHQSZFDEFKT-UHFFFAOYSA-N
XLogP5.97
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 58920867) is 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(F)cn1.
What is the InChIKey of 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is GYYYHQSZFDEFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O/c27-21-13-14-23(31-17-21)25(16-18-7-2-1-3-8-18,33-24(34)32-22-11-4-5-12-22)19-9-6-10-20(15-19)26(28,29)30/h1-3,6-10,13-15,17,22H,4-5,11-12,16H2,(H2,32,33,34).
What are the key properties of 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 471.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[1-(5-fluoro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 58920867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).