1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea

C15H22FN3O — CID 47264829

IUPAC1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-11(2)10-17-15(20)18-12-5-6-14(13(16)9-12)19-7-3-4-8-19/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyKURDYUDGYICGFF-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.20
Rot. Bonds4

About 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea

1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea (PubChem CID 47264829) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
PubChem CID47264829
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-11(2)10-17-15(20)18-12-5-6-14(13(16)9-12)19-7-3-4-8-19/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyKURDYUDGYICGFF-UHFFFAOYSA-N
XLogP3.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
CID 52518349
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110911319
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-methylpentanamide
CID 61174610
2-(azetidin-3-yl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 116676043
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea (CID 47264829) is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea is CC(C)CNC(=O)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea?
The InChIKey is KURDYUDGYICGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-11(2)10-17-15(20)18-12-5-6-14(13(16)9-12)19-7-3-4-8-19/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea?
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea has a molecular weight of 279.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 47264829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).