N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide

C29H23FN6O — CID 23575319

IUPACN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C29H23FN6O/c30-25-12-9-21(10-13-25)15-16-35(29(37)27-14-11-24-3-1-2-4-26(24)33-27)19-28-34-32-20-36(28)18-23-7-5-22(17-31)6-8-23/h1-14,20H,15-16,18-19H2
InChIKeyXCXMUQZTMJHHML-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.77
Rot. Bonds8

About N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide

N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide (PubChem CID 23575319) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide
PubChem CID23575319
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C29H23FN6O/c30-25-12-9-21(10-13-25)15-16-35(29(37)27-14-11-24-3-1-2-4-26(24)33-27)19-28-34-32-20-36(28)18-23-7-5-22(17-31)6-8-23/h1-14,20H,15-16,18-19H2
InChIKeyXCXMUQZTMJHHML-UHFFFAOYSA-N
XLogP4.77
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide?
The IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide (CID 23575319) is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide is N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide?
The InChIKey is XCXMUQZTMJHHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O/c30-25-12-9-21(10-13-25)15-16-35(29(37)27-14-11-24-3-1-2-4-26(24)33-27)19-28-34-32-20-36(28)18-23-7-5-22(17-31)6-8-23/h1-14,20H,15-16,18-19H2.
What are the key properties of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide?
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 23575319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).