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

C23H25ClFN3O — CID 3431930

IUPAC1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H25ClFN3O/c1-17(2)14-28(23(29)26-22-11-4-3-10-21(22)25)16-20-9-6-12-27(20)15-18-7-5-8-19(24)13-18/h3-13,17H,14-16H2,1-2H3,(H,26,29)
InChIKeyMJPPJMKRKCGMEZ-UHFFFAOYSA-N
MW413.92 g/mol
LogP6.02
Rot. Bonds7

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

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea (PubChem CID 3431930) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
PubChem CID3431930
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H25ClFN3O/c1-17(2)14-28(23(29)26-22-11-4-3-10-21(22)25)16-20-9-6-12-27(20)15-18-7-5-8-19(24)13-18/h3-13,17H,14-16H2,1-2H3,(H,26,29)
InChIKeyMJPPJMKRKCGMEZ-UHFFFAOYSA-N
XLogP6.02
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(2-methylpropyl)urea
CID 3910883
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3359110
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
CID 3429485
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 810308
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea
CID 3429488
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)butanamide
CID 42763794
3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 4242402
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)pentanamide
CID 5095743
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
CID 4315921
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 3973608
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 3267120
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7271486

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea (CID 3431930) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea is CC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea?
The InChIKey is MJPPJMKRKCGMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-17(2)14-28(23(29)26-22-11-4-3-10-21(22)25)16-20-9-6-12-27(20)15-18-7-5-8-19(24)13-18/h3-13,17H,14-16H2,1-2H3,(H,26,29).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea?
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea has a molecular weight of 413.92 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 3431930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).