3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

C25H28F3N3O4 — CID 5112092

IUPAC3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28F3N3O4/c1-33-11-10-31(24(32)29-20-13-22(34-2)15-23(14-20)35-3)17-21-8-5-9-30(21)16-18-6-4-7-19(12-18)25(26,27)28/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,29,32)
InChIKeyFJXAQXDINQQFIU-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.25
Rot. Bonds10

About 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 5112092) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
PubChem CID5112092
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28F3N3O4/c1-33-11-10-31(24(32)29-20-13-22(34-2)15-23(14-20)35-3)17-21-8-5-9-30(21)16-18-6-4-7-19(12-18)25(26,27)28/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,29,32)
InChIKeyFJXAQXDINQQFIU-UHFFFAOYSA-N
XLogP5.25
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4597619
3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 5210617
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4004296
3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4202857
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3894969
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
CID 3570466
4-methoxy-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763458
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763514

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 5112092) is 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is FJXAQXDINQQFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-33-11-10-31(24(32)29-20-13-22(34-2)15-23(14-20)35-3)17-21-8-5-9-30(21)16-18-6-4-7-19(12-18)25(26,27)28/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,29,32).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?
3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 491.51 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 5112092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).