1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea

C22H27BrF3N5O2 — CID 68923663

IUPAC1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCN(CCCNC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27BrF3N5O2/c1-30(2)14-15-31(21(33)29-19-8-4-16(5-9-19)22(24,25)26)13-3-12-27-20(32)28-18-10-6-17(23)7-11-18/h4-11H,3,12-15H2,1-2H3,(H,29,33)(H2,27,28,32)
InChIKeyQCJYEYCYVWELRR-UHFFFAOYSA-N
MW530.39 g/mol
LogP5.08
Rot. Bonds9

About 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 68923663) has the molecular formula C22H27BrF3N5O2 and a molecular weight of 530.39 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID68923663
Molecular FormulaC22H27BrF3N5O2
Molecular Weight530.39 g/mol
Exact Mass529.13
IUPAC Name1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCN(CCCNC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27BrF3N5O2/c1-30(2)14-15-31(21(33)29-19-8-4-16(5-9-19)22(24,25)26)13-3-12-27-20(32)28-18-10-6-17(23)7-11-18/h4-11H,3,12-15H2,1-2H3,(H,29,33)(H2,27,28,32)
InChIKeyQCJYEYCYVWELRR-UHFFFAOYSA-N
XLogP5.08
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.39
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68918542
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-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11577325
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-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide
CID 86846972
2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
CID 141120602
1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride
CID 173029098
N-(4-bromophenyl)-N'-[3-(dimethylamino)propyl]-2,2-dimethylpropanediamide
CID 108960603
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 68923663) is 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea is CN(C)CCN(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-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QCJYEYCYVWELRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrF3N5O2/c1-30(2)14-15-31(21(33)29-19-8-4-16(5-9-19)22(24,25)26)13-3-12-27-20(32)28-18-10-6-17(23)7-11-18/h4-11H,3,12-15H2,1-2H3,(H,29,33)(H2,27,28,32).
What are the key properties of 1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 530.39 g/mol, XLogP of 5.08, 9 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-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68923663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).