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

C24H19F7N4O2 — CID 42705762

IUPAC3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCN(C(=O)Nc1ccccc1F)c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F7N4O2/c25-19-9-1-2-10-20(19)34-22(37)35(18-8-4-6-16(14-18)24(29,30)31)12-11-32-21(36)33-17-7-3-5-15(13-17)23(26,27)28/h1-10,13-14H,11-12H2,(H,34,37)(H2,32,33,36)
InChIKeySMPBDPHZKQYYFY-UHFFFAOYSA-N
MW528.43 g/mol
LogP6.72
Rot. Bonds6

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

3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (PubChem CID 42705762) has the molecular formula C24H19F7N4O2 and a molecular weight of 528.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
PubChem CID42705762
Molecular FormulaC24H19F7N4O2
Molecular Weight528.43 g/mol
Exact Mass528.14
IUPAC Name3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCN(C(=O)Nc1ccccc1F)c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F7N4O2/c25-19-9-1-2-10-20(19)34-22(37)35(18-8-4-6-16(14-18)24(29,30)31)12-11-32-21(36)33-17-7-3-5-15(13-17)23(26,27)28/h1-10,13-14H,11-12H2,(H,34,37)(H2,32,33,36)
InChIKeySMPBDPHZKQYYFY-UHFFFAOYSA-N
XLogP6.72
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 42703609
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
4-chloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 42702821
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42706874
2,4-dichloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 5000585
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 42700455
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
3-(2-fluorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705740
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The IUPAC name of 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (CID 42705762) is 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The canonical SMILES for 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is O=C(NCCN(C(=O)Nc1ccccc1F)c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The InChIKey is SMPBDPHZKQYYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N4O2/c25-19-9-1-2-10-20(19)34-22(37)35(18-8-4-6-16(14-18)24(29,30)31)12-11-32-21(36)33-17-7-3-5-15(13-17)23(26,27)28/h1-10,13-14H,11-12H2,(H,34,37)(H2,32,33,36).
What are the key properties of 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea has a molecular weight of 528.43 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is sourced from PubChem (CID 42705762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).