N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide

C23H19F3N4O2S — CID 178072377

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H19F3N4O2S/c1-29(22(31)21-9-8-20(33-21)15-2-4-16(24)5-3-15)11-23(32,12-30-14-27-13-28-30)18-7-6-17(25)10-19(18)26/h2-10,13-14,32H,11-12H2,1H3
InChIKeyLOLVPKCYRQMSEU-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.08
Rot. Bonds7

About N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide

N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide (PubChem CID 178072377) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
PubChem CID178072377
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H19F3N4O2S/c1-29(22(31)21-9-8-20(33-21)15-2-4-16(24)5-3-15)11-23(32,12-30-14-27-13-28-30)18-7-6-17(25)10-19(18)26/h2-10,13-14,32H,11-12H2,1H3
InChIKeyLOLVPKCYRQMSEU-UHFFFAOYSA-N
XLogP4.08
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide (CID 178072377) is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide is CN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
The InChIKey is LOLVPKCYRQMSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-29(22(31)21-9-8-20(33-21)15-2-4-16(24)5-3-15)11-23(32,12-30-14-27-13-28-30)18-7-6-17(25)10-19(18)26/h2-10,13-14,32H,11-12H2,1H3.
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 178072377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).