1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C28H21F3N4O2 — CID 127037355

IUPAC1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc2c(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc3nc12
InChIInChI=1S/C28H21F3N4O2/c1-37-24-11-5-9-22-25(21-8-2-3-10-23(21)35-26(22)24)32-18-12-14-19(15-13-18)33-27(36)34-20-7-4-6-17(16-20)28(29,30)31/h2-16H,1H3,(H,32,35)(H2,33,34,36)
InChIKeyYXZXATDCQSYAIQ-UHFFFAOYSA-N
MW502.50 g/mol
LogP7.80
Rot. Bonds5

About 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 127037355) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID127037355
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC Name1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc2c(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc3nc12
InChIInChI=1S/C28H21F3N4O2/c1-37-24-11-5-9-22-25(21-8-2-3-10-23(21)35-26(22)24)32-18-12-14-19(15-13-18)33-27(36)34-20-7-4-6-17(16-20)28(29,30)31/h2-16H,1H3,(H,32,35)(H2,33,34,36)
InChIKeyYXZXATDCQSYAIQ-UHFFFAOYSA-N
XLogP7.80
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[(4-methoxyacridin-9-yl)amino]phenyl]carbamic acid
CID 91007171
N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide
CID 163183497
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
N-[3-(trifluoromethyl)phenyl]acridin-9-amine;hydrochloride
CID 2790704
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962
2-methoxy-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]benzamide
CID 46276156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 127037355) is 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cccc2c(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc3nc12.
What is the InChIKey of 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YXZXATDCQSYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-37-24-11-5-9-22-25(21-8-2-3-10-23(21)35-26(22)24)32-18-12-14-19(15-13-18)33-27(36)34-20-7-4-6-17(16-20)28(29,30)31/h2-16H,1H3,(H,32,35)(H2,33,34,36).
What are the key properties of 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 502.50 g/mol, XLogP of 7.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 127037355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).