2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

C29H31F3N2O4S — CID 173469237

IUPAC2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1cc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccsc2)ccc1OCC(=O)NCC1CCOCC1
InChIInChI=1S/C29H31F3N2O4S/c1-20-14-23(4-7-27(20)37-18-28(35)33-16-21-8-11-36-12-9-21)15-26(24-10-13-39-19-24)34-38-17-22-2-5-25(6-3-22)29(30,31)32/h2-7,10,13-14,19,21H,8-9,11-12,15-18H2,1H3,(H,33,35)
InChIKeyGICPFCFPBUAZHW-UHFFFAOYSA-N
MW560.64 g/mol
LogP6.16
Rot. Bonds11

About 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 173469237) has the molecular formula C29H31F3N2O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID173469237
Molecular FormulaC29H31F3N2O4S
Molecular Weight560.64 g/mol
Exact Mass560.20
IUPAC Name2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1cc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccsc2)ccc1OCC(=O)NCC1CCOCC1
InChIInChI=1S/C29H31F3N2O4S/c1-20-14-23(4-7-27(20)37-18-28(35)33-16-21-8-11-36-12-9-21)15-26(24-10-13-39-19-24)34-38-17-22-2-5-25(6-3-22)29(30,31)32/h2-7,10,13-14,19,21H,8-9,11-12,15-18H2,1H3,(H,33,35)
InChIKeyGICPFCFPBUAZHW-UHFFFAOYSA-N
XLogP6.16
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079
2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528867
3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 57415598
3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 76528916
2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469232
2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 90021226
2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide
CID 57414600
2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528633
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 74370473
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414736

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 173469237) is 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is Cc1cc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccsc2)ccc1OCC(=O)NCC1CCOCC1.
What is the InChIKey of 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is GICPFCFPBUAZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4S/c1-20-14-23(4-7-27(20)37-18-28(35)33-16-21-8-11-36-12-9-21)15-26(24-10-13-39-19-24)34-38-17-22-2-5-25(6-3-22)29(30,31)32/h2-7,10,13-14,19,21H,8-9,11-12,15-18H2,1H3,(H,33,35).
What are the key properties of 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 560.64 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 173469237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).