1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea

C21H33FN4O — CID 51125802

IUPAC1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCN(CCCNC(=O)NCC2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H33FN4O/c1-17-4-2-11-25(15-17)12-3-10-23-21(27)24-14-18-9-13-26(16-18)20-7-5-19(22)6-8-20/h5-8,17-18H,2-4,9-16H2,1H3,(H2,23,24,27)
InChIKeyRAMHNLBSPBXCDI-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.07
Rot. Bonds7

About 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea

1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea (PubChem CID 51125802) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
PubChem CID51125802
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCN(CCCNC(=O)NCC2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H33FN4O/c1-17-4-2-11-25(15-17)12-3-10-23-21(27)24-14-18-9-13-26(16-18)20-7-5-19(22)6-8-20/h5-8,17-18H,2-4,9-16H2,1H3,(H2,23,24,27)
InChIKeyRAMHNLBSPBXCDI-UHFFFAOYSA-N
XLogP3.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.07
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-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
CID 124832010
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-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
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
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 110911703
2-(4-fluorophenyl)-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]acetamide
CID 94115488

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea (CID 51125802) is 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea is CC1CCCN(CCCNC(=O)NCC2CCN(c3ccc(F)cc3)C2)C1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
The InChIKey is RAMHNLBSPBXCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-17-4-2-11-25(15-17)12-3-10-23-21(27)24-14-18-9-13-26(16-18)20-7-5-19(22)6-8-20/h5-8,17-18H,2-4,9-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea has a molecular weight of 376.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 51125802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).