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

C23H15F9N4O2 — CID 2305670

IUPAC1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H15F9N4O2/c24-21(25,26)12-3-1-5-14(9-12)33-19(37)35-16-7-8-18(17(11-16)23(30,31)32)36-20(38)34-15-6-2-4-13(10-15)22(27,28)29/h1-11H,(H2,33,35,37)(H2,34,36,38)
InChIKeyQEMFXUAIKFRDHX-UHFFFAOYSA-N
MW550.38 g/mol
LogP8.03
Rot. Bonds4

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

1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea (PubChem CID 2305670) has the molecular formula C23H15F9N4O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
PubChem CID2305670
Molecular FormulaC23H15F9N4O2
Molecular Weight550.38 g/mol
Exact Mass550.11
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H15F9N4O2/c24-21(25,26)12-3-1-5-14(9-12)33-19(37)35-16-7-8-18(17(11-16)23(30,31)32)36-20(38)34-15-6-2-4-13(10-15)22(27,28)29/h1-11H,(H2,33,35,37)(H2,34,36,38)
InChIKeyQEMFXUAIKFRDHX-UHFFFAOYSA-N
XLogP8.03
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.38
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

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Related Compounds

2,6-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264507
2,4-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264509
2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264584
3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
CID 121264530
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea (CID 2305670) is 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea?
The InChIKey is QEMFXUAIKFRDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F9N4O2/c24-21(25,26)12-3-1-5-14(9-12)33-19(37)35-16-7-8-18(17(11-16)23(30,31)32)36-20(38)34-15-6-2-4-13(10-15)22(27,28)29/h1-11H,(H2,33,35,37)(H2,34,36,38).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea?
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea has a molecular weight of 550.38 g/mol, XLogP of 8.03, 4 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-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea is sourced from PubChem (CID 2305670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).