1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C22H25F3N4O4 — CID 42701145

IUPAC1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)18-4-2-17(3-5-18)16-28(11-1-10-27-12-14-33-15-13-27)21(30)26-19-6-8-20(9-7-19)29(31)32/h2-9H,1,10-16H2,(H,26,30)
InChIKeyDZQQQCPDBMRJAD-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.37
Rot. Bonds8

About 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 42701145) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID42701145
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)18-4-2-17(3-5-18)16-28(11-1-10-27-12-14-33-15-13-27)21(30)26-19-6-8-20(9-7-19)29(31)32/h2-9H,1,10-16H2,(H,26,30)
InChIKeyDZQQQCPDBMRJAD-UHFFFAOYSA-N
XLogP4.37
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
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'}

Analyze 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42701252
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
CID 42701726
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 23094990
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
CID 5244602
N-(3-morpholin-4-ylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 42701086
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395
1-[4-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46889204
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701222

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 42701145) is 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is DZQQQCPDBMRJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c23-22(24,25)18-4-2-17(3-5-18)16-28(11-1-10-27-12-14-33-15-13-27)21(30)26-19-6-8-20(9-7-19)29(31)32/h2-9H,1,10-16H2,(H,26,30).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 466.46 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 42701145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).