1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea

C17H24FN3O2 — CID 111926057

IUPAC1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)NC1(CO)CCCC1
InChIInChI=1S/C17H24FN3O2/c18-14-11-13(5-6-15(14)21-9-3-4-10-21)19-16(23)20-17(12-22)7-1-2-8-17/h5-6,11,22H,1-4,7-10,12H2,(H2,19,20,23)
InChIKeyGEFLWJYKUNWXJF-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.85
Rot. Bonds4

About 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea

1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea (PubChem CID 111926057) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
PubChem CID111926057
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)NC1(CO)CCCC1
InChIInChI=1S/C17H24FN3O2/c18-14-11-13(5-6-15(14)21-9-3-4-10-21)19-16(23)20-17(12-22)7-1-2-8-17/h5-6,11,22H,1-4,7-10,12H2,(H2,19,20,23)
InChIKeyGEFLWJYKUNWXJF-UHFFFAOYSA-N
XLogP2.85
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(hydroxymethyl)cyclopentyl]-3-(3,4,5-trifluorophenyl)urea
CID 111926557
1-(3-chloro-4-fluorophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111925826
1-(4-fluorophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 62521940
1-[1-(hydroxymethyl)cyclopentyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111925888
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110911319
1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111925944
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea?
The IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea (CID 111926057) is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea?
The canonical SMILES for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea is O=C(Nc1ccc(N2CCCC2)c(F)c1)NC1(CO)CCCC1.
What is the InChIKey of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea?
The InChIKey is GEFLWJYKUNWXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-14-11-13(5-6-15(14)21-9-3-4-10-21)19-16(23)20-17(12-22)7-1-2-8-17/h5-6,11,22H,1-4,7-10,12H2,(H2,19,20,23).
What are the key properties of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea?
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea has a molecular weight of 321.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea is sourced from PubChem (CID 111926057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).