3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea

C25H26Cl2FN3O — CID 4541062

IUPAC3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C25H26Cl2FN3O/c26-22-11-5-4-7-18(22)16-30-14-6-10-21(30)17-31(20-8-2-1-3-9-20)25(32)29-19-12-13-24(28)23(27)15-19/h4-7,10-15,20H,1-3,8-9,16-17H2,(H,29,32)
InChIKeyIDMUDEXDDZYUKP-UHFFFAOYSA-N
MW474.41 g/mol
LogP7.35
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea

3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea (PubChem CID 4541062) has the molecular formula C25H26Cl2FN3O and a molecular weight of 474.41 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea
PubChem CID4541062
Molecular FormulaC25H26Cl2FN3O
Molecular Weight474.41 g/mol
Exact Mass473.14
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C25H26Cl2FN3O/c26-22-11-5-4-7-18(22)16-30-14-6-10-21(30)17-31(20-8-2-1-3-9-20)25(32)29-19-12-13-24(28)23(27)15-19/h4-7,10-15,20H,1-3,8-9,16-17H2,(H,29,32)
InChIKeyIDMUDEXDDZYUKP-UHFFFAOYSA-N
XLogP7.35
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
CID 3472224
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
CID 4011360
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea
CID 4597621
3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4213584
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(2-methoxyphenyl)urea
CID 5014615
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea
CID 3627895
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylcyclopentanecarboxamide
CID 3987883
1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-cyclopentylpropanamide
CID 4010761
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(propylamino)acetamide
CID 42768565
2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3996295

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea (CID 4541062) is 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea is O=C(Nc1ccc(F)c(Cl)c1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea?
The InChIKey is IDMUDEXDDZYUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O/c26-22-11-5-4-7-18(22)16-30-14-6-10-21(30)17-31(20-8-2-1-3-9-20)25(32)29-19-12-13-24(28)23(27)15-19/h4-7,10-15,20H,1-3,8-9,16-17H2,(H,29,32).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea?
3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea has a molecular weight of 474.41 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea is sourced from PubChem (CID 4541062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).