1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea

C23H25ClFN3O — CID 5125487

IUPAC1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESCCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H25ClFN3O/c1-2-3-13-28(23(29)26-20-10-6-9-19(25)15-20)17-21-11-7-14-27(21)16-18-8-4-5-12-22(18)24/h4-12,14-15H,2-3,13,16-17H2,1H3,(H,26,29)
InChIKeyDXJSRAVPFDEIIU-UHFFFAOYSA-N
MW413.92 g/mol
LogP6.16
Rot. Bonds8

About 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea

1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 5125487) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID5125487
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
SMILESCCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H25ClFN3O/c1-2-3-13-28(23(29)26-20-10-6-9-19(25)15-20)17-21-11-7-14-27(21)16-18-8-4-5-12-22(18)24/h4-12,14-15H,2-3,13,16-17H2,1H3,(H,26,29)
InChIKeyDXJSRAVPFDEIIU-UHFFFAOYSA-N
XLogP6.16
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea
CID 3901462
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-(2-methoxyethyl)-3-(3-methylphenyl)urea
CID 3992049
1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4552615
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea
CID 4041810
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762963

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea (CID 5125487) is 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea is CCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea?
The InChIKey is DXJSRAVPFDEIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-2-3-13-28(23(29)26-20-10-6-9-19(25)15-20)17-21-11-7-14-27(21)16-18-8-4-5-12-22(18)24/h4-12,14-15H,2-3,13,16-17H2,1H3,(H,26,29).
What are the key properties of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea?
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea has a molecular weight of 413.92 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 5125487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).