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

C25H25F3N4O2 — CID 3505139

IUPAC3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
SMILESCc1cccc(NC(=O)N(CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C25H25F3N4O2/c1-18-7-5-8-21(17-18)31-24(34)32(22-9-3-2-4-10-22)16-6-15-29-23(33)30-20-13-11-19(12-14-20)25(26,27)28/h2-5,7-14,17H,6,15-16H2,1H3,(H,31,34)(H2,29,30,33)
InChIKeyHPPIEXJDNPWIKY-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.26
Rot. Bonds7

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

3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea (PubChem CID 3505139) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
PubChem CID3505139
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
SMILESCc1cccc(NC(=O)N(CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C25H25F3N4O2/c1-18-7-5-8-21(17-18)31-24(34)32(22-9-3-2-4-10-22)16-6-15-29-23(33)30-20-13-11-19(12-14-20)25(26,27)28/h2-5,7-14,17H,6,15-16H2,1H3,(H,31,34)(H2,29,30,33)
InChIKeyHPPIEXJDNPWIKY-UHFFFAOYSA-N
XLogP6.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 42703609
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
CID 42657176
3-chloro-2,2-dimethyl-N-[3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]propanamide
CID 42701910
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The IUPAC name of 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea (CID 3505139) is 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea.
What is the SMILES notation for 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The canonical SMILES for 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea is Cc1cccc(NC(=O)N(CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The InChIKey is HPPIEXJDNPWIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-18-7-5-8-21(17-18)31-24(34)32(22-9-3-2-4-10-22)16-6-15-29-23(33)30-20-13-11-19(12-14-20)25(26,27)28/h2-5,7-14,17H,6,15-16H2,1H3,(H,31,34)(H2,29,30,33).
What are the key properties of 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea has a molecular weight of 470.50 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea is sourced from PubChem (CID 3505139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).