1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C13H22F3N3O2 — CID 111630617

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N[C@@H]1C=C[C@H](CO)C1)CC(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-19(9-13(14,15)16)6-2-5-17-12(21)18-11-4-3-10(7-11)8-20/h3-4,10-11,20H,2,5-9H2,1H3,(H2,17,18,21)/t10-,11+/m0/s1
InChIKeyOPARDUHHVJGWDT-WDEREUQCSA-N
MW309.33 g/mol
LogP1.11
Rot. Bonds7

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 111630617) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID111630617
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N[C@@H]1C=C[C@H](CO)C1)CC(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-19(9-13(14,15)16)6-2-5-17-12(21)18-11-4-3-10(7-11)8-20/h3-4,10-11,20H,2,5-9H2,1H3,(H2,17,18,21)/t10-,11+/m0/s1
InChIKeyOPARDUHHVJGWDT-WDEREUQCSA-N
XLogP1.11
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 111630617) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is CN(CCCNC(=O)N[C@@H]1C=C[C@H](CO)C1)CC(F)(F)F.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is OPARDUHHVJGWDT-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-19(9-13(14,15)16)6-2-5-17-12(21)18-11-4-3-10(7-11)8-20/h3-4,10-11,20H,2,5-9H2,1H3,(H2,17,18,21)/t10-,11+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 309.33 g/mol, XLogP of 1.11, 7 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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 111630617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).