3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea

C25H25F3N4O3 — CID 42705271

IUPAC3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
SMILESCOc1ccccc1NC(=O)N(CCCNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H25F3N4O3/c1-35-22-14-6-5-13-21(22)31-24(34)32(20-11-3-2-4-12-20)16-8-15-29-23(33)30-19-10-7-9-18(17-19)25(26,27)28/h2-7,9-14,17H,8,15-16H2,1H3,(H,31,34)(H2,29,30,33)
InChIKeyYUWHROUTTBDVAA-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.96
Rot. Bonds8

About 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea

3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea (PubChem CID 42705271) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
PubChem CID42705271
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
SMILESCOc1ccccc1NC(=O)N(CCCNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H25F3N4O3/c1-35-22-14-6-5-13-21(22)31-24(34)32(20-11-3-2-4-12-20)16-8-15-29-23(33)30-19-10-7-9-18(17-19)25(26,27)28/h2-7,9-14,17H,8,15-16H2,1H3,(H,31,34)(H2,29,30,33)
InChIKeyYUWHROUTTBDVAA-UHFFFAOYSA-N
XLogP5.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.96
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

3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42705762
1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 42703609
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
3-chloro-2,2-dimethyl-N-[3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]propanamide
CID 42701910
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
N-(4-fluorophenyl)-4-methoxy-N-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide
CID 42724470

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The IUPAC name of 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea (CID 42705271) is 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea is COc1ccccc1NC(=O)N(CCCNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The InChIKey is YUWHROUTTBDVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-35-22-14-6-5-13-21(22)31-24(34)32(20-11-3-2-4-12-20)16-8-15-29-23(33)30-19-10-7-9-18(17-19)25(26,27)28/h2-7,9-14,17H,8,15-16H2,1H3,(H,31,34)(H2,29,30,33).
What are the key properties of 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea has a molecular weight of 486.49 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea is sourced from PubChem (CID 42705271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).