N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide

C21H18F3N5O — CID 146326453

IUPACN-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1ncnn1C)c1ccc2[nH]c(-c3cc(F)ccc3C(F)F)cc2c1
InChIInChI=1S/C21H18F3N5O/c1-11(27-21(30)20-25-10-26-29(20)2)12-3-6-17-13(7-12)8-18(28-17)16-9-14(22)4-5-15(16)19(23)24/h3-11,19,28H,1-2H3,(H,27,30)
InChIKeyQBQIXXKHBYFZAN-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.53
Rot. Bonds5

About N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide

N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 146326453) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID146326453
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC NameN-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1ncnn1C)c1ccc2[nH]c(-c3cc(F)ccc3C(F)F)cc2c1
InChIInChI=1S/C21H18F3N5O/c1-11(27-21(30)20-25-10-26-29(20)2)12-3-6-17-13(7-12)8-18(28-17)16-9-14(22)4-5-15(16)19(23)24/h3-11,19,28H,1-2H3,(H,27,30)
InChIKeyQBQIXXKHBYFZAN-UHFFFAOYSA-N
XLogP4.53
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 146326453) is N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide is CC(NC(=O)c1ncnn1C)c1ccc2[nH]c(-c3cc(F)ccc3C(F)F)cc2c1.
What is the InChIKey of N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QBQIXXKHBYFZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-11(27-21(30)20-25-10-26-29(20)2)12-3-6-17-13(7-12)8-18(28-17)16-9-14(22)4-5-15(16)19(23)24/h3-11,19,28H,1-2H3,(H,27,30).
What are the key properties of N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146326453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).