2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide

C23H21BF9NO3 — CID 164681255

IUPAC2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1(C)OB(c2cc([C@@H](NC(=O)C(F)(F)F)c3cccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C23H21BF9NO3/c1-19(2)20(3,4)37-24(36-19)16-10-13(9-15(11-16)22(28,29)30)17(34-18(35)23(31,32)33)12-6-5-7-14(8-12)21(25,26)27/h5-11,17H,1-4H3,(H,34,35)/t17-/m0/s1
InChIKeyZUOASZLTNAQZAZ-KRWDZBQOSA-N
MW541.22 g/mol
LogP5.79
Rot. Bonds4

About 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide

2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 164681255) has the molecular formula C23H21BF9NO3 and a molecular weight of 541.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID164681255
Molecular FormulaC23H21BF9NO3
Molecular Weight541.22 g/mol
Exact Mass541.15
IUPAC Name2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1(C)OB(c2cc([C@@H](NC(=O)C(F)(F)F)c3cccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C23H21BF9NO3/c1-19(2)20(3,4)37-24(36-19)16-10-13(9-15(11-16)22(28,29)30)17(34-18(35)23(31,32)33)12-6-5-7-14(8-12)21(25,26)27/h5-11,17H,1-4H3,(H,34,35)/t17-/m0/s1
InChIKeyZUOASZLTNAQZAZ-KRWDZBQOSA-N
XLogP5.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-benzhydryl-2,2,2-trifluoroacetamide
CID 870972
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]acetamide
CID 44413179
N-(2-fluoro-1,2-diphenylethyl)acetamide
CID 101085488
(2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide
CID 5459710
N-(2,2-difluoro-1,2-diphenylethyl)acetamide
CID 101715485
N-(1,2-diphenylbut-3-enyl)-2,2,2-trifluoroacetamide
CID 134875230
N-[2,2-difluoro-1-(4-methylphenyl)-2-phenylethyl]acetamide
CID 134936950
N-(2,2-difluoro-1,2-diphenylethyl)propanamide
CID 134936951
N-[(1R,2S)-3,3,3-trifluoro-1,2-diphenylpropyl]acetamide
CID 135022919
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976355
(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 138980771
(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146167155

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 164681255) is 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide is CC1(C)OB(c2cc([C@@H](NC(=O)C(F)(F)F)c3cccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is ZUOASZLTNAQZAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21BF9NO3/c1-19(2)20(3,4)37-24(36-19)16-10-13(9-15(11-16)22(28,29)30)17(34-18(35)23(31,32)33)12-6-5-7-14(8-12)21(25,26)27/h5-11,17H,1-4H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide?
2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 541.22 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 164681255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).