2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide

C27H21F3N4O — CID 134231263

IUPAC2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide
SMILESCNCC(=O)Nc1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C27H21F3N4O/c1-31-15-25(35)32-20-9-11-21(12-10-20)34-16-24(27(28,29)30)33-26(34)19-8-13-23-18(14-19)7-6-17-4-2-3-5-22(17)23/h2-14,16,31H,15H2,1H3,(H,32,35)
InChIKeyHLUSRQMNVYVALC-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.02
Rot. Bonds5

About 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide

2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide (PubChem CID 134231263) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide
PubChem CID134231263
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide
SMILESCNCC(=O)Nc1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C27H21F3N4O/c1-31-15-25(35)32-20-9-11-21(12-10-20)34-16-24(27(28,29)30)33-26(34)19-8-13-23-18(14-19)7-6-17-4-2-3-5-22(17)23/h2-14,16,31H,15H2,1H3,(H,32,35)
InChIKeyHLUSRQMNVYVALC-UHFFFAOYSA-N
XLogP6.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-[4-[2-naphthalen-1-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide
CID 134231329
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]naphthalene-1-carboxamide
CID 1057508
N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide
CID 118438364
3-amino-N-[4-[5-dibenzofuran-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56670354
[4-[5-naphthalen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 152770734
[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
CID 174470431
4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10096122
4-[2-quinolin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 22997978
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
CID 4550336
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide
CID 18673561
2-(3-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 10764155
N-(4-anthracen-9-ylphenyl)-2-methylsulfanylacetamide
CID 168954301

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide?
The IUPAC name of 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide (CID 134231263) is 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide is CNCC(=O)Nc1ccc(-n2cc(C(F)(F)F)nc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide?
The InChIKey is HLUSRQMNVYVALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c1-31-15-25(35)32-20-9-11-21(12-10-20)34-16-24(27(28,29)30)33-26(34)19-8-13-23-18(14-19)7-6-17-4-2-3-5-22(17)23/h2-14,16,31H,15H2,1H3,(H,32,35).
What are the key properties of 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide?
2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide has a molecular weight of 474.49 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[4-[2-phenanthren-2-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 134231263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).