1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea

C23H23ClF3N3O2 — CID 4597619

IUPAC1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N3O2/c1-32-12-11-30(22(31)28-20-8-3-6-18(14-20)23(25,26)27)16-21-9-4-10-29(21)15-17-5-2-7-19(24)13-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,31)
InChIKeyHMJWHBQXOHSBLU-UHFFFAOYSA-N
MW465.90 g/mol
LogP5.89
Rot. Bonds8

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4597619) has the molecular formula C23H23ClF3N3O2 and a molecular weight of 465.90 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4597619
Molecular FormulaC23H23ClF3N3O2
Molecular Weight465.90 g/mol
Exact Mass465.14
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N3O2/c1-32-12-11-30(22(31)28-20-8-3-6-18(14-20)23(25,26)27)16-21-9-4-10-29(21)15-17-5-2-7-19(24)13-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,31)
InChIKeyHMJWHBQXOHSBLU-UHFFFAOYSA-N
XLogP5.89
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 5112092
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4263807
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4004296
1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3894969
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
CID 3946725

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 4597619) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea is COCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HMJWHBQXOHSBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2/c1-32-12-11-30(22(31)28-20-8-3-6-18(14-20)23(25,26)27)16-21-9-4-10-29(21)15-17-5-2-7-19(24)13-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,31).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 465.90 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4597619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).