1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H29BrF3N5O2 — CID 68918542

IUPAC1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCN(CCCNC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29BrF3N5O2/c1-31(2)14-4-16-32(22(34)30-20-9-5-17(6-10-20)23(25,26)27)15-3-13-28-21(33)29-19-11-7-18(24)8-12-19/h5-12H,3-4,13-16H2,1-2H3,(H,30,34)(H2,28,29,33)
InChIKeyYZKQXXCTIUUPGC-UHFFFAOYSA-N
MW544.42 g/mol
LogP5.47
Rot. Bonds10

About 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 68918542) has the molecular formula C23H29BrF3N5O2 and a molecular weight of 544.42 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID68918542
Molecular FormulaC23H29BrF3N5O2
Molecular Weight544.42 g/mol
Exact Mass543.15
IUPAC Name1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCN(CCCNC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29BrF3N5O2/c1-31(2)14-4-16-32(22(34)30-20-9-5-17(6-10-20)23(25,26)27)15-3-13-28-21(33)29-19-11-7-18(24)8-12-19/h5-12H,3-4,13-16H2,1-2H3,(H,30,34)(H2,28,29,33)
InChIKeyYZKQXXCTIUUPGC-UHFFFAOYSA-N
XLogP5.47
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68923663
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
CID 141120602
N-(4-bromophenyl)-N'-[3-(dimethylamino)propyl]-2,2-dimethylpropanediamide
CID 108960603
1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11577325
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride
CID 173029098
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 68918542) is 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea is CN(C)CCCN(CCCNC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YZKQXXCTIUUPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrF3N5O2/c1-31(2)14-4-16-32(22(34)30-20-9-5-17(6-10-20)23(25,26)27)15-3-13-28-21(33)29-19-11-7-18(24)8-12-19/h5-12H,3-4,13-16H2,1-2H3,(H,30,34)(H2,28,29,33).
What are the key properties of 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 544.42 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68918542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).