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

C24H28FN3O — CID 4315921

IUPAC1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
SMILESCc1cccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)c1
InChIInChI=1S/C24H28FN3O/c1-18(2)15-28(24(29)26-22-10-4-7-19(3)13-22)17-23-11-6-12-27(23)16-20-8-5-9-21(25)14-20/h4-14,18H,15-17H2,1-3H3,(H,26,29)
InChIKeyGVGHEQZGLTUTFY-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.67
Rot. Bonds7

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

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea (PubChem CID 4315921) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
PubChem CID4315921
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
SMILESCc1cccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)c1
InChIInChI=1S/C24H28FN3O/c1-18(2)15-28(24(29)26-22-10-4-7-19(3)13-22)17-23-11-6-12-27(23)16-20-8-5-9-21(25)14-20/h4-14,18H,15-17H2,1-3H3,(H,26,29)
InChIKeyGVGHEQZGLTUTFY-UHFFFAOYSA-N
XLogP5.67
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 4242402
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 3973608
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
CID 4015610
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
CID 3429485
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(2-methylpropyl)urea
CID 3910883
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4660975
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 3267120
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3431930
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 5237011

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea?
The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea (CID 4315921) is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea is Cc1cccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)c1.
What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea?
The InChIKey is GVGHEQZGLTUTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-18(2)15-28(24(29)26-22-10-4-7-19(3)13-22)17-23-11-6-12-27(23)16-20-8-5-9-21(25)14-20/h4-14,18H,15-17H2,1-3H3,(H,26,29).
What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea?
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea has a molecular weight of 393.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 4315921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).