1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

C15H16BrF3N2O2 — CID 169150596

IUPAC1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESO=C(N[C@@H](CO)c1cccc(Br)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H16BrF3N2O2/c16-10-3-1-2-9(4-10)11(5-22)20-12(23)21-14-6-13(7-14,8-14)15(17,18)19/h1-4,11,22H,5-8H2,(H2,20,21,23)/t11-,13?,14?/m0/s1
InChIKeyDGHHFRVRXKMWBX-XGNXJENSSA-N
MW393.20 g/mol
LogP3.27
Rot. Bonds4

About 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (PubChem CID 169150596) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
PubChem CID169150596
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESO=C(N[C@@H](CO)c1cccc(Br)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H16BrF3N2O2/c16-10-3-1-2-9(4-10)11(5-22)20-12(23)21-14-6-13(7-14,8-14)15(17,18)19/h1-4,11,22H,5-8H2,(H2,20,21,23)/t11-,13?,14?/m0/s1
InChIKeyDGHHFRVRXKMWBX-XGNXJENSSA-N
XLogP3.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea with MolForge

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Related Compounds

US20250002452, Example 54
CID 169150542
US20250002452, Example 48
CID 169150574
US20250002452, Example 17
CID 169150632
US20250002452, Example 44
CID 169150652
1-[(3-Bromo-5-fluorophenyl)methyl]-3-[1-(2-hydroxyethyl)cyclobutyl]urea
CID 84587604
1-[3-(Difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 162524368
1-[2-Hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520156
1-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520276
1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520306
1-[1-(3-Bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea
CID 169150603
1-[1-(3-Bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150618
1-[1-(3-Bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
CID 169767310

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The IUPAC name of 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (CID 169150596) is 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The canonical SMILES for 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is O=C(N[C@@H](CO)c1cccc(Br)c1)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The InChIKey is DGHHFRVRXKMWBX-XGNXJENSSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c16-10-3-1-2-9(4-10)11(5-22)20-12(23)21-14-6-13(7-14,8-14)15(17,18)19/h1-4,11,22H,5-8H2,(H2,20,21,23)/t11-,13?,14?/m0/s1.
What are the key properties of 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea has a molecular weight of 393.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is sourced from PubChem (CID 169150596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).