1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea

C17H26FN3O2 — CID 95156016

IUPAC1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
SMILESCOCCCCNC(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C17H26FN3O2/c1-23-11-3-2-9-19-17(22)20-12-14-8-10-21(13-14)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyKYSDDTFMHWCYHU-AWEZNQCLSA-N
MW323.41 g/mol
LogP2.38
Rot. Bonds8

About 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea

1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea (PubChem CID 95156016) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
PubChem CID95156016
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
SMILESCOCCCCNC(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C17H26FN3O2/c1-23-11-3-2-9-19-17(22)20-12-14-8-10-21(13-14)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyKYSDDTFMHWCYHU-AWEZNQCLSA-N
XLogP2.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.38
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-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
CID 51125802
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
CID 124832010
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
4-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-methylbenzamide
CID 129369399
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 60583589
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
CID 126809247

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea?
The IUPAC name of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea (CID 95156016) is 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea.
What is the SMILES notation for 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea?
The canonical SMILES for 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea is COCCCCNC(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea?
The InChIKey is KYSDDTFMHWCYHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-23-11-3-2-9-19-17(22)20-12-14-8-10-21(13-14)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea?
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea has a molecular weight of 323.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea is sourced from PubChem (CID 95156016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).