acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate

C33H29F3N4O8 — CID 91352639

IUPACacetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate
SMILESCCC(C(=O)OOOC(C)=O)N(CCc1ccccn1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C33H29F3N4O8/c1-3-28(32(43)47-48-46-21(2)41)39(19-17-24-8-6-7-18-37-24)29-16-15-25(20-30(29)40(44)45)38-31(42)27-10-5-4-9-26(27)22-11-13-23(14-12-22)33(34,35)36/h4-16,18,20,28H,3,17,19H2,1-2H3,(H,38,42)
InChIKeyNPEDMHIPMFFBKB-UHFFFAOYSA-N
MW666.61 g/mol
LogP6.71
Rot. Bonds13

About acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate

acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate (PubChem CID 91352639) has the molecular formula C33H29F3N4O8 and a molecular weight of 666.61 g/mol. Its IUPAC name is acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate.

Molecular Properties

Compound Nameacetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate
PubChem CID91352639
Molecular FormulaC33H29F3N4O8
Molecular Weight666.61 g/mol
Exact Mass666.19
IUPAC Nameacetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate
SMILESCCC(C(=O)OOOC(C)=O)N(CCc1ccccn1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C33H29F3N4O8/c1-3-28(32(43)47-48-46-21(2)41)39(19-17-24-8-6-7-18-37-24)29-16-15-25(20-30(29)40(44)45)38-31(42)27-10-5-4-9-26(27)22-11-13-23(14-12-22)33(34,35)36/h4-16,18,20,28H,3,17,19H2,1-2H3,(H,38,42)
InChIKeyNPEDMHIPMFFBKB-UHFFFAOYSA-N
XLogP6.71
TPSA150.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-(2-pyridin-2-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 142090091
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide
CID 10158321
4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid
CID 142663018
N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54467924
N-propan-2-yl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10277298
3-methyl-N-[6-(2-pyridin-2-ylethylamino)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 142090076
ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10283066
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 175986791
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 171930822

Frequently Asked Questions

What is the IUPAC name of acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate?
The IUPAC name of acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate (CID 91352639) is acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate.
What is the SMILES notation for acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate?
The canonical SMILES for acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate is CCC(C(=O)OOOC(C)=O)N(CCc1ccccn1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate?
The InChIKey is NPEDMHIPMFFBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O8/c1-3-28(32(43)47-48-46-21(2)41)39(19-17-24-8-6-7-18-37-24)29-16-15-25(20-30(29)40(44)45)38-31(42)27-10-5-4-9-26(27)22-11-13-23(14-12-22)33(34,35)36/h4-16,18,20,28H,3,17,19H2,1-2H3,(H,38,42).
What are the key properties of acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate?
acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate has a molecular weight of 666.61 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy 2-[2-nitro-N-(2-pyridin-2-ylethyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]butaneperoxoate is sourced from PubChem (CID 91352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).