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

C16H19F3N2O3 — CID 111630953

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
SMILESO=C(NCCOc1ccccc1C(F)(F)F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)13-3-1-2-4-14(13)24-8-7-20-15(23)21-12-6-5-11(9-12)10-22/h1-6,11-12,22H,7-10H2,(H2,20,21,23)/t11-,12+/m0/s1
InChIKeyJCAXKWAPCZOKNX-NWDGAFQWSA-N
MW344.33 g/mol
LogP2.32
Rot. Bonds6

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea (PubChem CID 111630953) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
PubChem CID111630953
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
SMILESO=C(NCCOc1ccccc1C(F)(F)F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)13-3-1-2-4-14(13)24-8-7-20-15(23)21-12-6-5-11(9-12)10-22/h1-6,11-12,22H,7-10H2,(H2,20,21,23)/t11-,12+/m0/s1
InChIKeyJCAXKWAPCZOKNX-NWDGAFQWSA-N
XLogP2.32
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea
CID 111630851
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 125137281
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea
CID 111630847
1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112971460
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea
CID 111631019
1-amino-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]cyclohexane-1-carboxamide
CID 119320389
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111631081
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 97319331
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631321
1-(1H-indol-6-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 155412410
N-[2-(2-methoxyphenoxy)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 46546443
2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]acetamide
CID 69274934

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea (CID 111630953) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea is O=C(NCCOc1ccccc1C(F)(F)F)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-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea?
The InChIKey is JCAXKWAPCZOKNX-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)13-3-1-2-4-14(13)24-8-7-20-15(23)21-12-6-5-11(9-12)10-22/h1-6,11-12,22H,7-10H2,(H2,20,21,23)/t11-,12+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea has a molecular weight of 344.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea is sourced from PubChem (CID 111630953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).