N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

C36H33F2N7O4 — CID 86579791

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
SMILESO=C(NCCc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21NO3.C13H12F2N6O/c25-23(24-14-13-17-11-12-20-21(15-17)27-16-26-20)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-12,15,22H,13-14,16H2,(H,24,25);1-3,6-9,22H,4-5H2
InChIKeyWNBNODYDIIBAPG-UHFFFAOYSA-N
MW665.70 g/mol
LogP4.64
Rot. Bonds11

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 86579791) has the molecular formula C36H33F2N7O4 and a molecular weight of 665.70 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID86579791
Molecular FormulaC36H33F2N7O4
Molecular Weight665.70 g/mol
Exact Mass665.26
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
SMILESO=C(NCCc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21NO3.C13H12F2N6O/c25-23(24-14-13-17-11-12-20-21(15-17)27-16-26-20)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-12,15,22H,13-14,16H2,(H,24,25);1-3,6-9,22H,4-5H2
InChIKeyWNBNODYDIIBAPG-UHFFFAOYSA-N
XLogP4.64
TPSA129.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.70
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 86579673
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-fluorobenzamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 86579626
(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 86579789
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 94878697
(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
CID 71767174
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171345060
2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71591191
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol (CID 86579791) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol is O=C(NCCc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is WNBNODYDIIBAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3.C13H12F2N6O/c25-23(24-14-13-17-11-12-20-21(15-17)27-16-26-20)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-12,15,22H,13-14,16H2,(H,24,25);1-3,6-9,22H,4-5H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 665.70 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 86579791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).