3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea

C29H27FN4O4 — CID 42726113

IUPAC3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCN(C(=O)Nc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H27FN4O4/c1-37-23-15-11-21(12-16-23)32-28(35)31-19-20-34(29(36)33-27-10-6-5-9-26(27)30)22-13-17-25(18-14-22)38-24-7-3-2-4-8-24/h2-18H,19-20H2,1H3,(H,33,36)(H2,31,32,35)
InChIKeyNJILSXKFJGZPKK-UHFFFAOYSA-N
MW514.56 g/mol
LogP6.49
Rot. Bonds9

About 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea

3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea (PubChem CID 42726113) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
PubChem CID42726113
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCN(C(=O)Nc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H27FN4O4/c1-37-23-15-11-21(12-16-23)32-28(35)31-19-20-34(29(36)33-27-10-6-5-9-26(27)30)22-13-17-25(18-14-22)38-24-7-3-2-4-8-24/h2-18H,19-20H2,1H3,(H,33,36)(H2,31,32,35)
InChIKeyNJILSXKFJGZPKK-UHFFFAOYSA-N
XLogP6.49
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
CID 42725951
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
CID 42705745
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42708779
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3,5,5-trimethylhexanamide
CID 42725908
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42727551
2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42707024
1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
CID 42707075
3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
CID 42726273

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea?
The IUPAC name of 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea (CID 42726113) is 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea?
The canonical SMILES for 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea is COc1ccc(NC(=O)NCCN(C(=O)Nc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea?
The InChIKey is NJILSXKFJGZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-37-23-15-11-21(12-16-23)32-28(35)31-19-20-34(29(36)33-27-10-6-5-9-26(27)30)22-13-17-25(18-14-22)38-24-7-3-2-4-8-24/h2-18H,19-20H2,1H3,(H,33,36)(H2,31,32,35).
What are the key properties of 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea?
3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea has a molecular weight of 514.56 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42726113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).