2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C25H29F6N3O3 — CID 172967268

IUPAC2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C)cc(C(C)(C/C(=N\O)c2ccc(C(O)NCC(=O)NCC(F)(F)F)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C25H29F6N3O3/c1-14-7-15(2)9-18(8-14)23(4,25(29,30)31)11-20(34-37)17-5-6-19(16(3)10-17)22(36)32-12-21(35)33-13-24(26,27)28/h5-10,22,32,36-37H,11-13H2,1-4H3,(H,33,35)/b34-20+
InChIKeyWEXPWTUPQQRZBV-QXUDOOCXSA-N
MW533.51 g/mol
LogP4.96
Rot. Bonds9

About 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 172967268) has the molecular formula C25H29F6N3O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID172967268
Molecular FormulaC25H29F6N3O3
Molecular Weight533.51 g/mol
Exact Mass533.21
IUPAC Name2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C)cc(C(C)(C/C(=N\O)c2ccc(C(O)NCC(=O)NCC(F)(F)F)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C25H29F6N3O3/c1-14-7-15(2)9-18(8-14)23(4,25(29,30)31)11-20(34-37)17-5-6-19(16(3)10-17)22(36)32-12-21(35)33-13-24(26,27)28/h5-10,22,32,36-37H,11-13H2,1-4H3,(H,33,35)/b34-20+
InChIKeyWEXPWTUPQQRZBV-QXUDOOCXSA-N
XLogP4.96
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 123769444
4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 170943873
2-(4-methylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60638136
N-(2,4-dimethylphenyl)-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanamide
CID 167992360
2-(2,6-dimethylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60688864
2-[1-(5-methylthiophen-2-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 54962058
4-methyl-3-[[2-(3-methylbutylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 47064084
2-(5-fluoro-2-methylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60652978
2-(3-acetamidoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 37176536
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 18105664
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78759979

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 172967268) is 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(C)cc(C(C)(C/C(=N\O)c2ccc(C(O)NCC(=O)NCC(F)(F)F)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WEXPWTUPQQRZBV-QXUDOOCXSA-N. The full InChI is InChI=1S/C25H29F6N3O3/c1-14-7-15(2)9-18(8-14)23(4,25(29,30)31)11-20(34-37)17-5-6-19(16(3)10-17)22(36)32-12-21(35)33-13-24(26,27)28/h5-10,22,32,36-37H,11-13H2,1-4H3,(H,33,35)/b34-20+.
What are the key properties of 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 533.51 g/mol, XLogP of 4.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 172967268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).