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

C29H26F3N7O4 — CID 86579626

IUPACN-[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
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ccc(F)cc1.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H14FNO3.C13H12F2N6O/c17-13-4-2-12(3-5-13)16(19)18-8-7-11-1-6-14-15(9-11)21-10-20-14;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/h1-6,9H,7-8,10H2,(H,18,19);1-3,6-9,22H,4-5H2
InChIKeyUNOLVNCUJCFLFF-UHFFFAOYSA-N
MW593.57 g/mol
LogP3.26
Rot. Bonds9

About 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

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 (PubChem CID 86579626) has the molecular formula C29H26F3N7O4 and a molecular weight of 593.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID86579626
Molecular FormulaC29H26F3N7O4
Molecular Weight593.57 g/mol
Exact Mass593.20
IUPAC NameN-[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
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ccc(F)cc1.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H14FNO3.C13H12F2N6O/c17-13-4-2-12(3-5-13)16(19)18-8-7-11-1-6-14-15(9-11)21-10-20-14;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/h1-6,9H,7-8,10H2,(H,18,19);1-3,6-9,22H,4-5H2
InChIKeyUNOLVNCUJCFLFF-UHFFFAOYSA-N
XLogP3.26
TPSA129.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 53.26
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]-2,2-diphenylacetamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 86579791
(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
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 46613009
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 178072377
N-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 171811851
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCc1ccc2c(c1)OCO2)c1ccc(F)cc1.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is UNOLVNCUJCFLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3.C13H12F2N6O/c17-13-4-2-12(3-5-13)16(19)18-8-7-11-1-6-14-15(9-11)21-10-20-14;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/h1-6,9H,7-8,10H2,(H,18,19);1-3,6-9,22H,4-5H2.
What are the key properties of 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?
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 has a molecular weight of 593.57 g/mol, XLogP of 3.26, 9 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]-4-fluorobenzamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 86579626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).