1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H16ClF3N4O2 — CID 151516113

IUPAC1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cccc(/N=N/c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C22H16ClF3N4O2/c1-13(31)14-3-2-4-18(11-14)30-29-16-7-5-15(6-8-16)27-21(32)28-17-9-10-20(23)19(12-17)22(24,25)26/h2-12H,1H3,(H2,27,28,32)/b30-29+
InChIKeyPTMOGMNHKABLPC-QVIHXGFCSA-N
MW460.84 g/mol
LogP7.62
Rot. Bonds5

About 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 151516113) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID151516113
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cccc(/N=N/c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C22H16ClF3N4O2/c1-13(31)14-3-2-4-18(11-14)30-29-16-7-5-15(6-8-16)27-21(32)28-17-9-10-20(23)19(12-17)22(24,25)26/h2-12H,1H3,(H2,27,28,32)/b30-29+
InChIKeyPTMOGMNHKABLPC-QVIHXGFCSA-N
XLogP7.62
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
CID 175029285
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 46916985
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7363945
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 151516113) is 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(=O)c1cccc(/N=N/c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is PTMOGMNHKABLPC-QVIHXGFCSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-13(31)14-3-2-4-18(11-14)30-29-16-7-5-15(6-8-16)27-21(32)28-17-9-10-20(23)19(12-17)22(24,25)26/h2-12H,1H3,(H2,27,28,32)/b30-29+.
What are the key properties of 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 460.84 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 151516113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).