1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea

C20H22F3N3O2 — CID 11696845

IUPAC1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCC(Oc2ccc(F)cc2)C1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F3N3O2/c21-14-2-5-16(6-3-14)28-17-8-11-26(13-17)10-1-9-24-20(27)25-15-4-7-18(22)19(23)12-15/h2-7,12,17H,1,8-11,13H2,(H2,24,25,27)
InChIKeyYWGSVUFAWQJSPD-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.77
Rot. Bonds7

About 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea

1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea (PubChem CID 11696845) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea
PubChem CID11696845
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCC(Oc2ccc(F)cc2)C1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F3N3O2/c21-14-2-5-16(6-3-14)28-17-8-11-26(13-17)10-1-9-24-20(27)25-15-4-7-18(22)19(23)12-15/h2-7,12,17H,1,8-11,13H2,(H2,24,25,27)
InChIKeyYWGSVUFAWQJSPD-UHFFFAOYSA-N
XLogP3.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenoxy)ethyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]urea
CID 72924084
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-(3-phenylpropyl)urea
CID 72840637
1-(2,3-dihydro-1H-indol-5-yl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393444
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
3-[4-(4-fluorophenoxy)piperidin-1-yl]propan-1-ol
CID 111381858
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2,5-difluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69143674
3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
CID 84755669

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea (CID 11696845) is 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea is O=C(NCCCN1CCC(Oc2ccc(F)cc2)C1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea?
The InChIKey is YWGSVUFAWQJSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-14-2-5-16(6-3-14)28-17-8-11-26(13-17)10-1-9-24-20(27)25-15-4-7-18(22)19(23)12-15/h2-7,12,17H,1,8-11,13H2,(H2,24,25,27).
What are the key properties of 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea?
1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea has a molecular weight of 393.41 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea is sourced from PubChem (CID 11696845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).