1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea

C23H24ClF2N3O2 — CID 4041810

IUPAC1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea
SMILESCOCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H24ClF2N3O2/c1-31-13-5-12-29(23(30)27-22-10-9-18(25)14-21(22)26)16-19-7-4-11-28(19)15-17-6-2-3-8-20(17)24/h2-4,6-11,14H,5,12-13,15-16H2,1H3,(H,27,30)
InChIKeySVMMEUIYCMXWLI-UHFFFAOYSA-N
MW447.91 g/mol
LogP5.54
Rot. Bonds9

About 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea (PubChem CID 4041810) has the molecular formula C23H24ClF2N3O2 and a molecular weight of 447.91 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea
PubChem CID4041810
Molecular FormulaC23H24ClF2N3O2
Molecular Weight447.91 g/mol
Exact Mass447.15
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea
SMILESCOCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H24ClF2N3O2/c1-31-13-5-12-29(23(30)27-22-10-9-18(25)14-21(22)26)16-19-7-4-11-28(19)15-17-6-2-3-8-20(17)24/h2-4,6-11,14H,5,12-13,15-16H2,1H3,(H,27,30)
InChIKeySVMMEUIYCMXWLI-UHFFFAOYSA-N
XLogP5.54
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.91
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea
CID 3901462
4-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4679079
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 4599345
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 3990230
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
CID 3992049
3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 3385320
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3359110
3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 5210617
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4617611

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea (CID 4041810) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea is COCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea?
The InChIKey is SVMMEUIYCMXWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3O2/c1-31-13-5-12-29(23(30)27-22-10-9-18(25)14-21(22)26)16-19-7-4-11-28(19)15-17-6-2-3-8-20(17)24/h2-4,6-11,14H,5,12-13,15-16H2,1H3,(H,27,30).
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea?
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea has a molecular weight of 447.91 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea is sourced from PubChem (CID 4041810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).