N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide

C23H20F3N3O3 — CID 127043942

IUPACN-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1
InChIInChI=1S/C23H20F3N3O3/c1-15-7-8-19(29-22(31)16-4-2-6-18(12-16)23(24,25)26)13-20(15)32-11-10-28-21(30)17-5-3-9-27-14-17/h2-9,12-14H,10-11H2,1H3,(H,28,30)(H,29,31)
InChIKeyVMNSQWJMRKGAFN-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.47
Rot. Bonds7

About N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide

N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide (PubChem CID 127043942) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide
PubChem CID127043942
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC NameN-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1
InChIInChI=1S/C23H20F3N3O3/c1-15-7-8-19(29-22(31)16-4-2-6-18(12-16)23(24,25)26)13-20(15)32-11-10-28-21(30)17-5-3-9-27-14-17/h2-9,12-14H,10-11H2,1H3,(H,28,30)(H,29,31)
InChIKeyVMNSQWJMRKGAFN-UHFFFAOYSA-N
XLogP4.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide (CID 127043942) is N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
The InChIKey is VMNSQWJMRKGAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-15-7-8-19(29-22(31)16-4-2-6-18(12-16)23(24,25)26)13-20(15)32-11-10-28-21(30)17-5-3-9-27-14-17/h2-9,12-14H,10-11H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide?
N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 127043942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).