1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea

C24H22F4N4O2 — CID 42706874

IUPAC1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C24H22F4N4O2/c25-19-9-11-21(12-10-19)32(14-13-29-22(33)30-16-17-5-2-1-3-6-17)23(34)31-20-8-4-7-18(15-20)24(26,27)28/h1-12,15H,13-14,16H2,(H,31,34)(H2,29,30,33)
InChIKeyFHKMKKFPVQEBSP-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.38
Rot. Bonds7

About 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42706874) has the molecular formula C24H22F4N4O2 and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42706874
Molecular FormulaC24H22F4N4O2
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C24H22F4N4O2/c25-19-9-11-21(12-10-19)32(14-13-29-22(33)30-16-17-5-2-1-3-6-17)23(34)31-20-8-4-7-18(15-20)24(26,27)28/h1-12,15H,13-14,16H2,(H,31,34)(H2,29,30,33)
InChIKeyFHKMKKFPVQEBSP-UHFFFAOYSA-N
XLogP5.38
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 42703609
N-[2-[4-fluoro-N-[(3-methoxyphenyl)carbamoyl]anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 3919303
4-chloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 42702821
3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42705762
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
N-(4-fluorophenyl)-4-methoxy-N-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide
CID 42724470
2,4-dichloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 5000585
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
1-N-[(4-fluorophenyl)methyl]-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108975875
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 42706874) is 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FHKMKKFPVQEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O2/c25-19-9-11-21(12-10-19)32(14-13-29-22(33)30-16-17-5-2-1-3-6-17)23(34)31-20-8-4-7-18(15-20)24(26,27)28/h1-12,15H,13-14,16H2,(H,31,34)(H2,29,30,33).
What are the key properties of 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 474.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42706874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).