1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea

C23H22FN5O5 — CID 4233640

IUPAC1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)NCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FN5O5/c1-34-21-12-6-17(7-13-21)26-22(30)25-14-15-28(19-8-2-16(24)3-9-19)23(31)27-18-4-10-20(11-5-18)29(32)33/h2-13H,14-15H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyWZRVJTFLWFNMRX-UHFFFAOYSA-N
MW467.46 g/mol
LogP4.60
Rot. Bonds8

About 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea

1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea (PubChem CID 4233640) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
PubChem CID4233640
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)NCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FN5O5/c1-34-21-12-6-17(7-13-21)26-22(30)25-14-15-28(19-8-2-16(24)3-9-19)23(31)27-18-4-10-20(11-5-18)29(32)33/h2-13H,14-15H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyWZRVJTFLWFNMRX-UHFFFAOYSA-N
XLogP4.60
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.60
H-Bond Donors ≤ 53
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-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929
N-[2-[4-fluoro-N-[(4-methoxyphenyl)carbamoyl]anilino]ethyl]cyclopentanecarboxamide
CID 42707212
3-(4-chlorophenyl)-1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-1-(4-fluorophenyl)urea
CID 42705518
3-fluoro-N-[2-[4-fluoro-N-[(4-methoxyphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42707208
3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 42726113
1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
CID 47076384
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
CID 42708762
N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]-2-(4-methoxyphenyl)acetamide
CID 42704529
(E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42708736
N-(4-fluorophenyl)-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 42724477
1-[2-(4-fluorophenyl)sulfonylethyl]-3-(4-methoxyphenyl)urea
CID 54774396

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea (CID 4233640) is 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea is COc1ccc(NC(=O)NCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is WZRVJTFLWFNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-34-21-12-6-17(7-13-21)26-22(30)25-14-15-28(19-8-2-16(24)3-9-19)23(31)27-18-4-10-20(11-5-18)29(32)33/h2-13H,14-15H2,1H3,(H,27,31)(H2,25,26,30).
What are the key properties of 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea?
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 467.46 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 4233640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).