N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium

C27H19F4N4O2+ — CID 123944311

IUPACN-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium
SMILESCc1cc(F)cnc1C[N+]#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H18F4N4O2/c1-17-8-21(28)14-34-25(17)16-33-13-18-4-2-5-19(9-18)26(36)35-22-10-20(27(29,30)31)11-24(12-22)37-23-6-3-7-32-15-23/h2-12,14-15H,16H2,1H3/p+1
InChIKeySZOZOVSXOLRBOD-UHFFFAOYSA-O
MW507.47 g/mol
LogP6.87
Rot. Bonds5

About N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium

N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium (PubChem CID 123944311) has the molecular formula C27H19F4N4O2+ and a molecular weight of 507.47 g/mol. Its IUPAC name is N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium.

Molecular Properties

Compound NameN-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium
PubChem CID123944311
Molecular FormulaC27H19F4N4O2+
Molecular Weight507.47 g/mol
Exact Mass507.14
IUPAC NameN-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium
SMILESCc1cc(F)cnc1C[N+]#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H18F4N4O2/c1-17-8-21(28)14-34-25(17)16-33-13-18-4-2-5-19(9-18)26(36)35-22-10-20(27(29,30)31)11-24(12-22)37-23-6-3-7-32-15-23/h2-12,14-15H,16H2,1H3/p+1
InChIKeySZOZOVSXOLRBOD-UHFFFAOYSA-O
XLogP6.87
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137658615
3-cyano-N-(5-pyridin-3-yloxy-3-pyridinyl)benzamide
CID 51037934
5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
CID 59262141
5-((5-cyanopyridin-3-yOmethoxy)-4-(4-fluorophenyl)picolinamide
CID 122539654
4-(4-Fluorophenyl)-5-(((6-(trifluoromethyl)pyridin-3-yl)oxy)methyl)picolinamide
CID 122539705
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-3-methoxypyridine-2-carboxamide
CID 148475788
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 149713532
4-fluoro-N-(3-fluoro-5-pyridin-3-yloxyphenyl)benzamide
CID 56680538
1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide
CID 71682048
1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide
CID 71682663
N-[3-[1-(pyridine-3-carbonyl)piperidin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044247

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium?
The IUPAC name of N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium (CID 123944311) is N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium.
What is the SMILES notation for N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium?
The canonical SMILES for N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium is Cc1cc(F)cnc1C[N+]#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium?
The InChIKey is SZOZOVSXOLRBOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H18F4N4O2/c1-17-8-21(28)14-34-25(17)16-33-13-18-4-2-5-19(9-18)26(36)35-22-10-20(27(29,30)31)11-24(12-22)37-23-6-3-7-32-15-23/h2-12,14-15H,16H2,1H3/p+1.
What are the key properties of N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium?
N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium has a molecular weight of 507.47 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-methyl-2-pyridinyl)methyl]-3-[[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoyl]benzonitrilium is sourced from PubChem (CID 123944311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).