1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea

C19H22FN3O2 — CID 110911319

IUPAC1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CO)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C19H22FN3O2/c20-17-11-16(7-8-18(17)23-9-3-4-10-23)22-19(25)21-12-14-5-1-2-6-15(14)13-24/h1-2,5-8,11,24H,3-4,9-10,12-13H2,(H2,21,22,25)
InChIKeyDCEDLFYHXDIDTC-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.24
Rot. Bonds5

About 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea

1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 110911319) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
PubChem CID110911319
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CO)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C19H22FN3O2/c20-17-11-16(7-8-18(17)23-9-3-4-10-23)22-19(25)21-12-14-5-1-2-6-15(14)13-24/h1-2,5-8,11,24H,3-4,9-10,12-13H2,(H2,21,22,25)
InChIKeyDCEDLFYHXDIDTC-UHFFFAOYSA-N
XLogP3.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.24
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-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
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1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
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2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
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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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea (CID 110911319) is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea is O=C(NCc1ccccc1CO)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is DCEDLFYHXDIDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-17-11-16(7-8-18(17)23-9-3-4-10-23)22-19(25)21-12-14-5-1-2-6-15(14)13-24/h1-2,5-8,11,24H,3-4,9-10,12-13H2,(H2,21,22,25).
What are the key properties of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 343.40 g/mol, XLogP of 3.24, 5 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-[[2-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 110911319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).