1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea

C24H28FN3O — CID 5222783

IUPAC1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H28FN3O/c1-3-4-13-28(24(29)26-22-11-5-8-19(2)15-22)18-23-12-7-14-27(23)17-20-9-6-10-21(25)16-20/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,26,29)
InChIKeyZPWPPZQWYCUDLN-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.82
Rot. Bonds8

About 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea

1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea (PubChem CID 5222783) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
PubChem CID5222783
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H28FN3O/c1-3-4-13-28(24(29)26-22-11-5-8-19(2)15-22)18-23-12-7-14-27(23)17-20-9-6-10-21(25)16-20/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,26,29)
InChIKeyZPWPPZQWYCUDLN-UHFFFAOYSA-N
XLogP5.82
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
CID 4015610
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
CID 4315921
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 5210617
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea (CID 5222783) is 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea is CCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea?
The InChIKey is ZPWPPZQWYCUDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-3-4-13-28(24(29)26-22-11-5-8-19(2)15-22)18-23-12-7-14-27(23)17-20-9-6-10-21(25)16-20/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,26,29).
What are the key properties of 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea?
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea has a molecular weight of 393.51 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 5222783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).