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

C16H17F5N2O2 — CID 162524368

IUPAC1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NC(CO)c1cccc(C(F)(F)F)c1)NC12CC(C(F)F)(C1)C2
InChIInChI=1S/C16H17F5N2O2/c17-12(18)14-6-15(7-14,8-14)23-13(25)22-11(5-24)9-2-1-3-10(4-9)16(19,20)21/h1-4,11-12,24H,5-8H2,(H2,22,23,25)
InChIKeyKRWNWGMRAAVYQW-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.23
Rot. Bonds5

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

1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 162524368) has the molecular formula C16H17F5N2O2 and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID162524368
Molecular FormulaC16H17F5N2O2
Molecular Weight364.31 g/mol
Exact Mass364.12
IUPAC Name1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NC(CO)c1cccc(C(F)(F)F)c1)NC12CC(C(F)F)(C1)C2
InChIInChI=1S/C16H17F5N2O2/c17-12(18)14-6-15(7-14,8-14)23-13(25)22-11(5-24)9-2-1-3-10(4-9)16(19,20)21/h1-4,11-12,24H,5-8H2,(H2,22,23,25)
InChIKeyKRWNWGMRAAVYQW-UHFFFAOYSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea with MolForge

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Related Compounds

1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 170133869
1-(3-chloro-2-fluorophenyl)-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 166264320
N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 159006341
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111455621
2-[2-(dimethylamino)ethylamino]-2-[3-(trifluoromethyl)phenyl]ethanol
CID 61053912
3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 166327781
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992
1-(2-hydroxy-1-phenylethyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566306
N-[(2S)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 154512800
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
CID 166520343

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 162524368) is 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is O=C(NC(CO)c1cccc(C(F)(F)F)c1)NC12CC(C(F)F)(C1)C2.
What is the InChIKey of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is KRWNWGMRAAVYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O2/c17-12(18)14-6-15(7-14,8-14)23-13(25)22-11(5-24)9-2-1-3-10(4-9)16(19,20)21/h1-4,11-12,24H,5-8H2,(H2,22,23,25).
What are the key properties of 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 364.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 162524368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).