3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide

C32H34F2N4O6 — CID 143897117

IUPAC3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide
SMILES[H]/N=C/c1cc(O[C@H](c2ccc3c(c2)OCOC3)[C@H](C)NC(=O)C(C)(F)F)ccc1Nc1cccc(C(=O)NC2CCOC2)c1
InChIInChI=1S/C32H34F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-42-18-43-28(22)14-20)44-26-8-9-27(23(13-26)15-35)37-24-5-3-4-21(12-24)30(39)38-25-10-11-41-17-25/h3-9,12-15,19,25,29,35,37H,10-11,16-18H2,1-2H3,(H,36,40)(H,38,39)/b35-15+/t19-,25?,29-/m0/s1
InChIKeyGNWVFWDWCRSIEE-CJBZKRTPSA-N
MW608.64 g/mol
LogP5.09
Rot. Bonds11

About 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide

3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide (PubChem CID 143897117) has the molecular formula C32H34F2N4O6 and a molecular weight of 608.64 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide
PubChem CID143897117
Molecular FormulaC32H34F2N4O6
Molecular Weight608.64 g/mol
Exact Mass608.24
IUPAC Name3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide
SMILES[H]/N=C/c1cc(O[C@H](c2ccc3c(c2)OCOC3)[C@H](C)NC(=O)C(C)(F)F)ccc1Nc1cccc(C(=O)NC2CCOC2)c1
InChIInChI=1S/C32H34F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-42-18-43-28(22)14-20)44-26-8-9-27(23(13-26)15-35)37-24-5-3-4-21(12-24)30(39)38-25-10-11-41-17-25/h3-9,12-15,19,25,29,35,37H,10-11,16-18H2,1-2H3,(H,36,40)(H,38,39)/b35-15+/t19-,25?,29-/m0/s1
InChIKeyGNWVFWDWCRSIEE-CJBZKRTPSA-N
XLogP5.09
TPSA131.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide?
The IUPAC name of 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide (CID 143897117) is 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide is [H]/N=C/c1cc(O[C@H](c2ccc3c(c2)OCOC3)[C@H](C)NC(=O)C(C)(F)F)ccc1Nc1cccc(C(=O)NC2CCOC2)c1.
What is the InChIKey of 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide?
The InChIKey is GNWVFWDWCRSIEE-CJBZKRTPSA-N. The full InChI is InChI=1S/C32H34F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-42-18-43-28(22)14-20)44-26-8-9-27(23(13-26)15-35)37-24-5-3-4-21(12-24)30(39)38-25-10-11-41-17-25/h3-9,12-15,19,25,29,35,37H,10-11,16-18H2,1-2H3,(H,36,40)(H,38,39)/b35-15+/t19-,25?,29-/m0/s1.
What are the key properties of 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide?
3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide has a molecular weight of 608.64 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 143897117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).