1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C17H22FN3O2 — CID 71864282

IUPAC1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cc(F)cc(N2CCCC2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H22FN3O2/c18-13-8-15(10-16(9-13)21-5-1-2-6-21)20-17(23)19-14-4-3-12(7-14)11-22/h3-4,8-10,12,14,22H,1-2,5-7,11H2,(H2,19,20,23)/t12-,14+/m0/s1
InChIKeyFVZPIJYTDNWVMC-GXTWGEPZSA-N
MW319.38 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 71864282) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID71864282
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cc(F)cc(N2CCCC2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H22FN3O2/c18-13-8-15(10-16(9-13)21-5-1-2-6-21)20-17(23)19-14-4-3-12(7-14)11-22/h3-4,8-10,12,14,22H,1-2,5-7,11H2,(H2,19,20,23)/t12-,14+/m0/s1
InChIKeyFVZPIJYTDNWVMC-GXTWGEPZSA-N
XLogP2.48
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4,5-trifluorophenyl)urea
CID 111637010
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111636999
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 100639698
2-chloro-N-(3-fluoro-5-pyrrolidin-1-ylphenyl)acetamide
CID 138042070
1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631374
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 86799685
4-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210577
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(3-methylpyrazol-1-yl)phenyl]urea
CID 75376315
(3S)-N-(3-fluoro-5-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 52511309
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630699
1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 99831977
1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111637055

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 71864282) is 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(Nc1cc(F)cc(N2CCCC2)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is FVZPIJYTDNWVMC-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-13-8-15(10-16(9-13)21-5-1-2-6-21)20-17(23)19-14-4-3-12(7-14)11-22/h3-4,8-10,12,14,22H,1-2,5-7,11H2,(H2,19,20,23)/t12-,14+/m0/s1.
What are the key properties of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 319.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 71864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).