3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide

C23H20F4N2O2 — CID 59497816

IUPAC3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide
SMILESCc1cc(C(O)(c2ccc(F)cc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N)c1
InChIInChI=1S/C23H20F4N2O2/c1-13-10-17(22(31,23(25,26)27)16-6-8-18(24)9-7-16)11-14(2)20(13)29-21(30)15-4-3-5-19(28)12-15/h3-12,31H,28H2,1-2H3,(H,29,30)
InChIKeyQVRSNJQBAMUTPT-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.08
Rot. Bonds4

About 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide

3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide (PubChem CID 59497816) has the molecular formula C23H20F4N2O2 and a molecular weight of 432.42 g/mol. Its IUPAC name is 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide
PubChem CID59497816
Molecular FormulaC23H20F4N2O2
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC Name3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide
SMILESCc1cc(C(O)(c2ccc(F)cc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N)c1
InChIInChI=1S/C23H20F4N2O2/c1-13-10-17(22(31,23(25,26)27)16-6-8-18(24)9-7-16)11-14(2)20(13)29-21(30)15-4-3-5-19(28)12-15/h3-12,31H,28H2,1-2H3,(H,29,30)
InChIKeyQVRSNJQBAMUTPT-UHFFFAOYSA-N
XLogP5.08
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726
3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656562
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
CID 170150968
2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87298684
N-(4-amino-2,6-dichlorophenyl)-3-fluorobenzamide
CID 16776319
4-amino-N-(4-amino-2,6-dimethylphenyl)benzamide
CID 50880717
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
4-amino-N-(2,6-dimethylphenyl)-3-fluorobenzamide
CID 55103404
N-(4-amino-2,6-dimethylphenyl)-4-methylbenzamide
CID 50880342
2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 23123829
3-amino-N-(2-chloro-3-methylphenyl)benzamide
CID 113266907

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide?
The IUPAC name of 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide (CID 59497816) is 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide.
What is the SMILES notation for 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide?
The canonical SMILES for 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide is Cc1cc(C(O)(c2ccc(F)cc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide?
The InChIKey is QVRSNJQBAMUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O2/c1-13-10-17(22(31,23(25,26)27)16-6-8-18(24)9-7-16)11-14(2)20(13)29-21(30)15-4-3-5-19(28)12-15/h3-12,31H,28H2,1-2H3,(H,29,30).
What are the key properties of 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide?
3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide has a molecular weight of 432.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide is sourced from PubChem (CID 59497816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).