3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea

C24H27F2N3O — CID 3268464

IUPAC3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H27F2N3O/c1-2-3-4-14-29(24(30)27-22-8-5-7-21(26)16-22)18-23-9-6-15-28(23)17-19-10-12-20(25)13-11-19/h5-13,15-16H,2-4,14,17-18H2,1H3,(H,27,30)
InChIKeyCTTCVNBVHBSYNG-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.04
Rot. Bonds9

About 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea

3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea (PubChem CID 3268464) has the molecular formula C24H27F2N3O and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
PubChem CID3268464
Molecular FormulaC24H27F2N3O
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H27F2N3O/c1-2-3-4-14-29(24(30)27-22-8-5-7-21(26)16-22)18-23-9-6-15-28(23)17-19-10-12-20(25)13-11-19/h5-13,15-16H,2-4,14,17-18H2,1H3,(H,27,30)
InChIKeyCTTCVNBVHBSYNG-UHFFFAOYSA-N
XLogP6.04
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
CID 4015610
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 5210617
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The IUPAC name of 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea (CID 3268464) is 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The canonical SMILES for 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea is CCCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The InChIKey is CTTCVNBVHBSYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O/c1-2-3-4-14-29(24(30)27-22-8-5-7-21(26)16-22)18-23-9-6-15-28(23)17-19-10-12-20(25)13-11-19/h5-13,15-16H,2-4,14,17-18H2,1H3,(H,27,30).
What are the key properties of 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea has a molecular weight of 411.50 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea is sourced from PubChem (CID 3268464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).