[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate

C21H19ClF3N3O5 — CID 90084993

IUPAC[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H19ClF3N3O5/c22-18-10-5-14(11-17(18)21(23,24)25)27-20(30)26-13-3-8-16(9-4-13)33-19(29)12-1-6-15(7-2-12)28(31)32/h1-2,5-7,10-11,13,16H,3-4,8-9H2,(H2,26,27,30)
InChIKeyKNOFLPGANULZOF-UHFFFAOYSA-N
MW485.85 g/mol
LogP5.56
Rot. Bonds5

About [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate

[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate (PubChem CID 90084993) has the molecular formula C21H19ClF3N3O5 and a molecular weight of 485.85 g/mol. Its IUPAC name is [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate
PubChem CID90084993
Molecular FormulaC21H19ClF3N3O5
Molecular Weight485.85 g/mol
Exact Mass485.10
IUPAC Name[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H19ClF3N3O5/c22-18-10-5-14(11-17(18)21(23,24)25)27-20(30)26-13-3-8-16(9-4-13)33-19(29)12-1-6-15(7-2-12)28(31)32/h1-2,5-7,10-11,13,16H,3-4,8-9H2,(H2,26,27,30)
InChIKeyKNOFLPGANULZOF-UHFFFAOYSA-N
XLogP5.56
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 55.56
H-Bond Donors ≤ 52
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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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-cyclopropylacetamide
CID 84515951
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-nitrophenyl)oxamide
CID 108513261
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-cyclohexyloxamide
CID 108504354
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054409
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-nitrophenyl)urea
CID 59168710
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate?
The IUPAC name of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate (CID 90084993) is [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate?
The InChIKey is KNOFLPGANULZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O5/c22-18-10-5-14(11-17(18)21(23,24)25)27-20(30)26-13-3-8-16(9-4-13)33-19(29)12-1-6-15(7-2-12)28(31)32/h1-2,5-7,10-11,13,16H,3-4,8-9H2,(H2,26,27,30).
What are the key properties of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate?
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate has a molecular weight of 485.85 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 90084993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).