N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C22H23F6N3O2 — CID 91547390

IUPACN-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(Cc1cc(F)c(F)cc1F)C(Cc1nc(C(F)(F)F)ccc1C(=O)NC(C)(C)C)N=O
InChIInChI=1S/C22H23F6N3O2/c1-11(7-12-8-15(24)16(25)9-14(12)23)17(31-33)10-18-13(20(32)30-21(2,3)4)5-6-19(29-18)22(26,27)28/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,30,32)
InChIKeyAGOODHVLEFLRLG-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.60
Rot. Bonds7

About N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 91547390) has the molecular formula C22H23F6N3O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID91547390
Molecular FormulaC22H23F6N3O2
Molecular Weight475.43 g/mol
Exact Mass475.17
IUPAC NameN-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(Cc1cc(F)c(F)cc1F)C(Cc1nc(C(F)(F)F)ccc1C(=O)NC(C)(C)C)N=O
InChIInChI=1S/C22H23F6N3O2/c1-11(7-12-8-15(24)16(25)9-14(12)23)17(31-33)10-18-13(20(32)30-21(2,3)4)5-6-19(29-18)22(26,27)28/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,30,32)
InChIKeyAGOODHVLEFLRLG-UHFFFAOYSA-N
XLogP5.60
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 91547390) is N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide is CC(Cc1cc(F)c(F)cc1F)C(Cc1nc(C(F)(F)F)ccc1C(=O)NC(C)(C)C)N=O.
What is the InChIKey of N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is AGOODHVLEFLRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O2/c1-11(7-12-8-15(24)16(25)9-14(12)23)17(31-33)10-18-13(20(32)30-21(2,3)4)5-6-19(29-18)22(26,27)28/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,30,32).
What are the key properties of N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 91547390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).