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

C28H21FN6O — CID 10116437

IUPACN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H21FN6O/c29-24-12-9-22(10-13-24)16-34(28(36)26-14-11-23-3-1-2-4-25(23)32-26)18-27-33-31-19-35(27)17-21-7-5-20(15-30)6-8-21/h1-14,19H,16-18H2
InChIKeyPOQMRAAOGZQAAM-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.73
Rot. Bonds7

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

N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide (PubChem CID 10116437) has the molecular formula C28H21FN6O and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide
PubChem CID10116437
Molecular FormulaC28H21FN6O
Molecular Weight476.52 g/mol
Exact Mass476.18
IUPAC NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H21FN6O/c29-24-12-9-22(10-13-24)16-34(28(36)26-14-11-23-3-1-2-4-25(23)32-26)18-27-33-31-19-35(27)17-21-7-5-20(15-30)6-8-21/h1-14,19H,16-18H2
InChIKeyPOQMRAAOGZQAAM-UHFFFAOYSA-N
XLogP4.73
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.73
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-[(4-fluorophenyl)methyl]quinoline-2-carboxamide?
The IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide (CID 10116437) is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide is N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide?
The InChIKey is POQMRAAOGZQAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O/c29-24-12-9-22(10-13-24)16-34(28(36)26-14-11-23-3-1-2-4-25(23)32-26)18-27-33-31-19-35(27)17-21-7-5-20(15-30)6-8-21/h1-14,19H,16-18H2.
What are the key properties of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide?
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]quinoline-2-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 4.73, 7 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-[(4-fluorophenyl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 10116437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).