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

C26H24F5N3O — CID 58920313

IUPAC1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESO=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1
InChIInChI=1S/C26H24F5N3O/c27-20-10-11-23(32-16-20)25(15-17-6-2-1-3-7-17,34-24(35)33-22-8-4-5-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H2,33,34,35)/t25-/m0/s1
InChIKeyPNVJOEDGJGXSCN-VWLOTQADSA-N
MW489.49 g/mol
LogP6.11
Rot. Bonds6

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

1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 58920313) has the molecular formula C26H24F5N3O and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
PubChem CID58920313
Molecular FormulaC26H24F5N3O
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Name1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESO=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1
InChIInChI=1S/C26H24F5N3O/c27-20-10-11-23(32-16-20)25(15-17-6-2-1-3-7-17,34-24(35)33-22-8-4-5-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H2,33,34,35)/t25-/m0/s1
InChIKeyPNVJOEDGJGXSCN-VWLOTQADSA-N
XLogP6.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The IUPAC name of 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 58920313) is 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.
What is the InChIKey of 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The InChIKey is PNVJOEDGJGXSCN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24F5N3O/c27-20-10-11-23(32-16-20)25(15-17-6-2-1-3-7-17,34-24(35)33-22-8-4-5-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H2,33,34,35)/t25-/m0/s1.
What are the key properties of 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 489.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 58920313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).