(2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate

C32H25F6N3O6 — CID 142116284

IUPAC(2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate
SMILES[H]/N=c1\ccccn1CCOc1cccc(C(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C32H25F6N3O6/c33-31(34,35)25-18-21(12-13-24(25)20-7-2-1-3-8-20)26(19-28(42)46-47-30(44)32(36,37)38)40-29(43)22-9-6-10-23(17-22)45-16-15-41-14-5-4-11-27(41)39/h1-14,17-18,26,39H,15-16,19H2,(H,40,43)/b39-27+
InChIKeyGHMHQXARJGGYOV-XOKHWMEBSA-N
MW661.56 g/mol
LogP6.16
Rot. Bonds10

About (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate

(2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate (PubChem CID 142116284) has the molecular formula C32H25F6N3O6 and a molecular weight of 661.56 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate
PubChem CID142116284
Molecular FormulaC32H25F6N3O6
Molecular Weight661.56 g/mol
Exact Mass661.16
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate
SMILES[H]/N=c1\ccccn1CCOc1cccc(C(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C32H25F6N3O6/c33-31(34,35)25-18-21(12-13-24(25)20-7-2-1-3-8-20)26(19-28(42)46-47-30(44)32(36,37)38)40-29(43)22-9-6-10-23(17-22)45-16-15-41-14-5-4-11-27(41)39/h1-14,17-18,26,39H,15-16,19H2,(H,40,43)/b39-27+
InChIKeyGHMHQXARJGGYOV-XOKHWMEBSA-N
XLogP6.16
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.56
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-[(4-fluorophenyl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 46657420
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(trifluoromethoxy)benzamide
CID 110001668
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
3-(2-indol-1-ylethoxy)benzoic acid
CID 43532512
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate
CID 87878319
2-[3-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]phenoxy]acetic acid
CID 120552782
3-(2-phenoxyethoxy)-N-(1-phenylethyl)benzamide
CID 4954951
2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid
CID 77473540
3-(2-amino-2-oxoethoxy)-N-(1,2-diphenylethyl)benzamide
CID 134048589

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate (CID 142116284) is (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate is [H]/N=c1\ccccn1CCOc1cccc(C(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate?
The InChIKey is GHMHQXARJGGYOV-XOKHWMEBSA-N. The full InChI is InChI=1S/C32H25F6N3O6/c33-31(34,35)25-18-21(12-13-24(25)20-7-2-1-3-8-20)26(19-28(42)46-47-30(44)32(36,37)38)40-29(43)22-9-6-10-23(17-22)45-16-15-41-14-5-4-11-27(41)39/h1-14,17-18,26,39H,15-16,19H2,(H,40,43)/b39-27+.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate?
(2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate has a molecular weight of 661.56 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[[3-[2-(2-imino-1-pyridinyl)ethoxy]benzoyl]amino]-3-[4-phenyl-3-(trifluoromethyl)phenyl]propaneperoxoate is sourced from PubChem (CID 142116284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).