1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C15H17F3N2O2 — CID 169150542

IUPAC1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)NC12CC(C1)C2
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)11-3-1-2-10(4-11)12(8-21)19-13(22)20-14-5-9(6-14)7-14/h1-4,9,12,21H,5-8H2,(H2,19,20,22)/t9?,12-,14?/m0/s1
InChIKeyFKGOVFOKKGTGCU-PEUVISTOSA-N
MW314.31 g/mol
LogP2.59
Rot. Bonds4

About 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 169150542) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID169150542
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)NC12CC(C1)C2
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)11-3-1-2-10(4-11)12(8-21)19-13(22)20-14-5-9(6-14)7-14/h1-4,9,12,21H,5-8H2,(H2,19,20,22)/t9?,12-,14?/m0/s1
InChIKeyFKGOVFOKKGTGCU-PEUVISTOSA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 169150542) is 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is O=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)NC12CC(C1)C2.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is FKGOVFOKKGTGCU-PEUVISTOSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)11-3-1-2-10(4-11)12(8-21)19-13(22)20-14-5-9(6-14)7-14/h1-4,9,12,21H,5-8H2,(H2,19,20,22)/t9?,12-,14?/m0/s1.
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 314.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 169150542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).