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

C18H16F6N4O2 — CID 90486688

IUPAC1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCNC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N4O2/c19-17(20,21)11-3-1-5-13(9-11)27-15(29)25-7-8-26-16(30)28-14-6-2-4-12(10-14)18(22,23)24/h1-6,9-10H,7-8H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyKQAUTFQDLXFORG-UHFFFAOYSA-N
MW434.34 g/mol
LogP4.67
Rot. Bonds5

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

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (PubChem CID 90486688) has the molecular formula C18H16F6N4O2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
PubChem CID90486688
Molecular FormulaC18H16F6N4O2
Molecular Weight434.34 g/mol
Exact Mass434.12
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCNC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N4O2/c19-17(20,21)11-3-1-5-13(9-11)27-15(29)25-7-8-26-16(30)28-14-6-2-4-12(10-14)18(22,23)24/h1-6,9-10H,7-8H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyKQAUTFQDLXFORG-UHFFFAOYSA-N
XLogP4.67
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
1-(3-cyclopropyl-3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 71787561
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (CID 90486688) is 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is O=C(NCCNC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The InChIKey is KQAUTFQDLXFORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O2/c19-17(20,21)11-3-1-5-13(9-11)27-15(29)25-7-8-26-16(30)28-14-6-2-4-12(10-14)18(22,23)24/h1-6,9-10H,7-8H2,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea has a molecular weight of 434.34 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is sourced from PubChem (CID 90486688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).