1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea

C25H19F3N4O3 — CID 139657080

IUPAC1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccccc1)Cc1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19F3N4O3/c26-18-13-22(27)24(23(28)14-18)29-25(33)30(15-17-5-2-1-3-6-17)16-21-7-4-12-31(21)19-8-10-20(11-9-19)32(34)35/h1-14H,15-16H2,(H,29,33)
InChIKeyKENRZPKGTIXDHY-UHFFFAOYSA-N
MW480.45 g/mol
LogP6.04
Rot. Bonds7

About 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea

1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 139657080) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID139657080
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccccc1)Cc1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19F3N4O3/c26-18-13-22(27)24(23(28)14-18)29-25(33)30(15-17-5-2-1-3-6-17)16-21-7-4-12-31(21)19-8-10-20(11-9-19)32(34)35/h1-14H,15-16H2,(H,29,33)
InChIKeyKENRZPKGTIXDHY-UHFFFAOYSA-N
XLogP6.04
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-nitrophenyl)pyrrol-2-yl]methanol
CID 894394
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
CID 42763101
1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 139657090
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42767507
N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3397911
1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
CID 108896524
1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
CID 3325886
2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10713775
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42771398
1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea
CID 139657134
[1-(2-fluoro-4-nitrophenyl)pyrrol-2-yl]methanol
CID 174455739

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea (CID 139657080) is 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea is O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccccc1)Cc1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is KENRZPKGTIXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c26-18-13-22(27)24(23(28)14-18)29-25(33)30(15-17-5-2-1-3-6-17)16-21-7-4-12-31(21)19-8-10-20(11-9-19)32(34)35/h1-14H,15-16H2,(H,29,33).
What are the key properties of 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 480.45 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 139657080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).