1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea

C29H25F3N4O3 — CID 42708779

IUPAC1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCN(C(=O)Nc1ccccc1)c1ccc(Oc2ccccc2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)25-13-7-8-14-26(25)35-27(37)33-19-20-36(28(38)34-21-9-3-1-4-10-21)22-15-17-24(18-16-22)39-23-11-5-2-6-12-23/h1-18H,19-20H2,(H,34,38)(H2,33,35,37)
InChIKeyJYBXSVSQGMNUDH-UHFFFAOYSA-N
MW534.54 g/mol
LogP7.36
Rot. Bonds8

About 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea

1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (PubChem CID 42708779) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
PubChem CID42708779
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Name1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCN(C(=O)Nc1ccccc1)c1ccc(Oc2ccccc2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)25-13-7-8-14-26(25)35-27(37)33-19-20-36(28(38)34-21-9-3-1-4-10-21)22-15-17-24(18-16-22)39-23-11-5-2-6-12-23/h1-18H,19-20H2,(H,34,38)(H2,33,35,37)
InChIKeyJYBXSVSQGMNUDH-UHFFFAOYSA-N
XLogP7.36
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea with MolForge

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Related Compounds

3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 42726113
3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
CID 42726273
1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
CID 42725951
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
N-[2-[4-phenoxy-N-(phenylcarbamoyl)anilino]ethyl]cyclobutanecarboxamide
CID 42708287
1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 42703609
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
3-(2-fluorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705740
1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
CID 42707075
4-phenoxy-N-[2-(trifluoromethyl)phenyl]benzamide
CID 16651583
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The IUPAC name of 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (CID 42708779) is 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.
What is the SMILES notation for 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The canonical SMILES for 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is O=C(NCCN(C(=O)Nc1ccccc1)c1ccc(Oc2ccccc2)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The InChIKey is JYBXSVSQGMNUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c30-29(31,32)25-13-7-8-14-26(25)35-27(37)33-19-20-36(28(38)34-21-9-3-1-4-10-21)22-15-17-24(18-16-22)39-23-11-5-2-6-12-23/h1-18H,19-20H2,(H,34,38)(H2,33,35,37).
What are the key properties of 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea has a molecular weight of 534.54 g/mol, XLogP of 7.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is sourced from PubChem (CID 42708779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).