1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea

C18H17F3N6O5 — CID 3352919

IUPAC1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NNC(=O)CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6O5/c1-10-5-6-13(27(31)32)8-14(10)24-17(30)26-25-15(28)9-22-16(29)23-12-4-2-3-11(7-12)18(19,20)21/h2-8H,9H2,1H3,(H,25,28)(H2,22,23,29)(H2,24,26,30)
InChIKeyXPCYJTSIFVBQKN-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.90
Rot. Bonds5

About 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea

1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea (PubChem CID 3352919) has the molecular formula C18H17F3N6O5 and a molecular weight of 454.37 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea
PubChem CID3352919
Molecular FormulaC18H17F3N6O5
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NNC(=O)CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6O5/c1-10-5-6-13(27(31)32)8-14(10)24-17(30)26-25-15(28)9-22-16(29)23-12-4-2-3-11(7-12)18(19,20)21/h2-8H,9H2,1H3,(H,25,28)(H2,22,23,29)(H2,24,26,30)
InChIKeyXPCYJTSIFVBQKN-UHFFFAOYSA-N
XLogP2.90
TPSA154.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea (CID 3352919) is 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea is Cc1ccc([N+](=O)[O-])cc1NC(=O)NNC(=O)CNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea?
The InChIKey is XPCYJTSIFVBQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O5/c1-10-5-6-13(27(31)32)8-14(10)24-17(30)26-25-15(28)9-22-16(29)23-12-4-2-3-11(7-12)18(19,20)21/h2-8H,9H2,1H3,(H,25,28)(H2,22,23,29)(H2,24,26,30).
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea?
1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea has a molecular weight of 454.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea is sourced from PubChem (CID 3352919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).