1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea

C25H27ClF3N3O — CID 139657134

IUPAC1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea
SMILESCCCCCCCN(Cc1ccc(Cl)n1-c1ccccc1)C(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C25H27ClF3N3O/c1-2-3-4-5-9-14-31(25(33)30-24-21(28)15-18(27)16-22(24)29)17-20-12-13-23(26)32(20)19-10-7-6-8-11-19/h6-8,10-13,15-16H,2-5,9,14,17H2,1H3,(H,30,33)
InChIKeyIKGFUBKNEULTQN-UHFFFAOYSA-N
MW477.96 g/mol
LogP7.55
Rot. Bonds10

About 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea

1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea (PubChem CID 139657134) has the molecular formula C25H27ClF3N3O and a molecular weight of 477.96 g/mol. Its IUPAC name is 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea
PubChem CID139657134
Molecular FormulaC25H27ClF3N3O
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC Name1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea
SMILESCCCCCCCN(Cc1ccc(Cl)n1-c1ccccc1)C(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C25H27ClF3N3O/c1-2-3-4-5-9-14-31(25(33)30-24-21(28)15-18(27)16-22(24)29)17-20-12-13-23(26)32(20)19-10-7-6-8-11-19/h6-8,10-13,15-16H,2-5,9,14,17H2,1H3,(H,30,33)
InChIKeyIKGFUBKNEULTQN-UHFFFAOYSA-N
XLogP7.55
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 139657090
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea
CID 67797309
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 83087251
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
3-(2,6-difluorophenyl)-1,1-dipropylurea
CID 108991003
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea (CID 139657134) is 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea is CCCCCCCN(Cc1ccc(Cl)n1-c1ccccc1)C(=O)Nc1c(F)cc(F)cc1F.
What is the InChIKey of 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is IKGFUBKNEULTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O/c1-2-3-4-5-9-14-31(25(33)30-24-21(28)15-18(27)16-22(24)29)17-20-12-13-23(26)32(20)19-10-7-6-8-11-19/h6-8,10-13,15-16H,2-5,9,14,17H2,1H3,(H,30,33).
What are the key properties of 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea?
1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 477.96 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 139657134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).