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

C15H18F2N2O2 — CID 111631011

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NCCc1ccc(F)cc1F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C15H18F2N2O2/c16-12-3-2-11(14(17)8-12)5-6-18-15(21)19-13-4-1-10(7-13)9-20/h1-4,8,10,13,20H,5-7,9H2,(H2,18,19,21)/t10-,13+/m0/s1
InChIKeyGCMZCPYCKDKDES-GXFFZTMASA-N
MW296.32 g/mol
LogP1.74
Rot. Bonds5

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

1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111631011) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111631011
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NCCc1ccc(F)cc1F)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C15H18F2N2O2/c16-12-3-2-11(14(17)8-12)5-6-18-15(21)19-13-4-1-10(7-13)9-20/h1-4,8,10,13,20H,5-7,9H2,(H2,18,19,21)/t10-,13+/m0/s1
InChIKeyGCMZCPYCKDKDES-GXFFZTMASA-N
XLogP1.74
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.74
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-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 167797773
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111631081
N-[2-(2,4-difluorophenyl)ethyl]-2-hydroxyacetamide
CID 115140069
4-[2-(2-fluorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191793
2-(2,5-difluorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide
CID 111697111
2-[2-(2,4-difluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165431
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 111630953
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]urea
CID 110775874
N-[2-(2,4-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110789003
1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 99831977
5-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide
CID 111697167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111631011) is 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(NCCc1ccc(F)cc1F)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is GCMZCPYCKDKDES-GXFFZTMASA-N. The full InChI is InChI=1S/C15H18F2N2O2/c16-12-3-2-11(14(17)8-12)5-6-18-15(21)19-13-4-1-10(7-13)9-20/h1-4,8,10,13,20H,5-7,9H2,(H2,18,19,21)/t10-,13+/m0/s1.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 296.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111631011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).