1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

C22H24FN3O4 — CID 20951156

IUPAC1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2cccn2Cc2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C22H24FN3O4/c1-28-19-11-17(12-20(29-2)21(19)30-3)25-22(27)24-13-18-8-5-9-26(18)14-15-6-4-7-16(23)10-15/h4-12H,13-14H2,1-3H3,(H2,24,25,27)
InChIKeyHRMQMQLFLYQWMW-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.02
Rot. Bonds8

About 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 20951156) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID20951156
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2cccn2Cc2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C22H24FN3O4/c1-28-19-11-17(12-20(29-2)21(19)30-3)25-22(27)24-13-18-8-5-9-26(18)14-15-6-4-7-16(23)10-15/h4-12H,13-14H2,1-3H3,(H2,24,25,27)
InChIKeyHRMQMQLFLYQWMW-UHFFFAOYSA-N
XLogP4.02
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea with MolForge

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951135
1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951130
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 20951376
1-cyclopentyl-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951170
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 20951008
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 3915746
3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 5210617
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963866
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866786
1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55701806
3,4-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 20934132

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 20951156) is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCc2cccn2Cc2cccc(F)c2)cc(OC)c1OC.
What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is HRMQMQLFLYQWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-28-19-11-17(12-20(29-2)21(19)30-3)25-22(27)24-13-18-8-5-9-26(18)14-15-6-4-7-16(23)10-15/h4-12H,13-14H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 413.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 20951156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).