1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea

C17H21F3N2O2 — CID 125137281

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H21F3N2O2/c1-11(8-13-4-2-3-5-15(13)17(18,19)20)21-16(24)22-14-7-6-12(9-14)10-23/h2-7,11-12,14,23H,8-10H2,1H3,(H2,21,22,24)/t11-,12+,14-/m1/s1
InChIKeyQSXNPYVWKWUHCW-MBNYWOFBSA-N
MW342.36 g/mol
LogP2.87
Rot. Bonds5

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea (PubChem CID 125137281) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
PubChem CID125137281
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H21F3N2O2/c1-11(8-13-4-2-3-5-15(13)17(18,19)20)21-16(24)22-14-7-6-12(9-14)10-23/h2-7,11-12,14,23H,8-10H2,1H3,(H2,21,22,24)/t11-,12+,14-/m1/s1
InChIKeyQSXNPYVWKWUHCW-MBNYWOFBSA-N
XLogP2.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110019212
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1-thiophen-2-ylpropan-2-yl]urea
CID 124508146
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 111630953
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(2-methylphenyl)ethyl]urea
CID 111630257
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 111630345
4-(hydroxymethyl)-N-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxamide
CID 84599637
1-(3-hydroxypentyl)-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110024617
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea
CID 111630847
4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
CID 122009480
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111637054
(2S)-4-methyl-N-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]morpholine-2-carboxamide
CID 97347258
2-(methylsulfamoyl)-N-[(2S)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 97347801

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea (CID 125137281) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea is C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
The InChIKey is QSXNPYVWKWUHCW-MBNYWOFBSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-11(8-13-4-2-3-5-15(13)17(18,19)20)21-16(24)22-14-7-6-12(9-14)10-23/h2-7,11-12,14,23H,8-10H2,1H3,(H2,21,22,24)/t11-,12+,14-/m1/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea has a molecular weight of 342.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea is sourced from PubChem (CID 125137281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).