1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea

C20H15F2N5O4 — CID 4142280

IUPAC1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccc([N+](=O)[O-])c(NC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H15F2N5O4/c21-12-3-1-5-14(9-12)23-19(28)25-16-7-8-18(27(30)31)17(11-16)26-20(29)24-15-6-2-4-13(22)10-15/h1-11H,(H2,23,25,28)(H2,24,26,29)
InChIKeyDSDMEAJOHMEFNN-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.16
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea

1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea (PubChem CID 4142280) has the molecular formula C20H15F2N5O4 and a molecular weight of 427.37 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea
PubChem CID4142280
Molecular FormulaC20H15F2N5O4
Molecular Weight427.37 g/mol
Exact Mass427.11
IUPAC Name1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccc([N+](=O)[O-])c(NC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H15F2N5O4/c21-12-3-1-5-14(9-12)23-19(28)25-16-7-8-18(27(30)31)17(11-16)26-20(29)24-15-6-2-4-13(22)10-15/h1-11H,(H2,23,25,28)(H2,24,26,29)
InChIKeyDSDMEAJOHMEFNN-UHFFFAOYSA-N
XLogP5.16
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.16
H-Bond Donors ≤ 54
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-fluoro-3-nitrophenyl)-3-(3-fluorophenyl)urea
CID 4189707
5-fluoro-N-(3-fluorophenyl)-2-nitroaniline
CID 58459318
1-(3-fluorophenyl)-3-(4-sulfanylphenyl)urea
CID 43836137
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
2,5-difluoro-N-(3-fluorophenyl)-4-nitrobenzamide
CID 115736115
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
(2S)-N-(3-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384222
1-(3-amino-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 54910981
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
4-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzamide
CID 156854097

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea (CID 4142280) is 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea is O=C(Nc1cccc(F)c1)Nc1ccc([N+](=O)[O-])c(NC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea?
The InChIKey is DSDMEAJOHMEFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O4/c21-12-3-1-5-14(9-12)23-19(28)25-16-7-8-18(27(30)31)17(11-16)26-20(29)24-15-6-2-4-13(22)10-15/h1-11H,(H2,23,25,28)(H2,24,26,29).
What are the key properties of 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea?
1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea has a molecular weight of 427.37 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea is sourced from PubChem (CID 4142280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).