3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea

C24H21ClF4N4O2 — CID 42702752

IUPAC3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
SMILESO=C(NCCCN(C(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H21ClF4N4O2/c25-16-5-3-6-18(15-16)31-23(35)33(19-11-9-17(26)10-12-19)14-4-13-30-22(34)32-21-8-2-1-7-20(21)24(27,28)29/h1-3,5-12,15H,4,13-14H2,(H,31,35)(H2,30,32,34)
InChIKeyASUFWWRGHWSGEE-UHFFFAOYSA-N
MW508.90 g/mol
LogP6.75
Rot. Bonds7

About 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea

3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea (PubChem CID 42702752) has the molecular formula C24H21ClF4N4O2 and a molecular weight of 508.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
PubChem CID42702752
Molecular FormulaC24H21ClF4N4O2
Molecular Weight508.90 g/mol
Exact Mass508.13
IUPAC Name3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
SMILESO=C(NCCCN(C(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H21ClF4N4O2/c25-16-5-3-6-18(15-16)31-23(35)33(19-11-9-17(26)10-12-19)14-4-13-30-22(34)32-21-8-2-1-7-20(21)24(27,28)29/h1-3,5-12,15H,4,13-14H2,(H,31,35)(H2,30,32,34)
InChIKeyASUFWWRGHWSGEE-UHFFFAOYSA-N
XLogP6.75
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.90
LogP ≤ 56.75
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-(2-fluorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705740
2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
CID 42702736
N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]naphthalene-1-carboxamide
CID 42702747
3-(3-chlorophenyl)-1-[3-[(3-chlorophenyl)carbamoylamino]propyl]-1-(4-methoxyphenyl)urea
CID 3618741
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42708779
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 42705604
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42704685
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea (CID 42702752) is 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea is O=C(NCCCN(C(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
The InChIKey is ASUFWWRGHWSGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N4O2/c25-16-5-3-6-18(15-16)31-23(35)33(19-11-9-17(26)10-12-19)14-4-13-30-22(34)32-21-8-2-1-7-20(21)24(27,28)29/h1-3,5-12,15H,4,13-14H2,(H,31,35)(H2,30,32,34).
What are the key properties of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea?
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea has a molecular weight of 508.90 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea is sourced from PubChem (CID 42702752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).