1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C14H16BrFN2O2 — CID 111630699

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NCc1cc(F)cc(Br)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H16BrFN2O2/c15-11-3-10(4-12(16)6-11)7-17-14(20)18-13-2-1-9(5-13)8-19/h1-4,6,9,13,19H,5,7-8H2,(H2,17,18,20)/t9-,13+/m0/s1
InChIKeyRMYIRLSIVGHQAS-TVQRCGJNSA-N
MW343.20 g/mol
LogP2.32
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111630699) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111630699
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NCc1cc(F)cc(Br)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H16BrFN2O2/c15-11-3-10(4-12(16)6-11)7-17-14(20)18-13-2-1-9(5-13)8-19/h1-4,6,9,13,19H,5,7-8H2,(H2,17,18,20)/t9-,13+/m0/s1
InChIKeyRMYIRLSIVGHQAS-TVQRCGJNSA-N
XLogP2.32
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.32
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-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631118
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
CID 111630846
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631011
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630547
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea
CID 111630800
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71864282
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
5-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide
CID 111697167
2,5-difluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661638
5-(4-fluorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]furan-2-carboxamide
CID 111661565

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111630699) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(NCc1cc(F)cc(Br)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is RMYIRLSIVGHQAS-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c15-11-3-10(4-12(16)6-11)7-17-14(20)18-13-2-1-9(5-13)8-19/h1-4,6,9,13,19H,5,7-8H2,(H2,17,18,20)/t9-,13+/m0/s1.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 343.20 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111630699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).