N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide

C21H23F3N2O3 — CID 157372721

IUPACN-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1CC(=O)Cc1ccnc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H23F3N2O3/c1-20(2,3)26-19(28)17-10-13(7-8-25-17)9-16(27)12-14-11-15(21(22,23)24)5-6-18(14)29-4/h5-8,10-11H,9,12H2,1-4H3,(H,26,28)
InChIKeyBJYLWTLPUXJHEQ-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.99
Rot. Bonds6

About N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide

N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide (PubChem CID 157372721) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide
PubChem CID157372721
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC NameN-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1CC(=O)Cc1ccnc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H23F3N2O3/c1-20(2,3)26-19(28)17-10-13(7-8-25-17)9-16(27)12-14-11-15(21(22,23)24)5-6-18(14)29-4/h5-8,10-11H,9,12H2,1-4H3,(H,26,28)
InChIKeyBJYLWTLPUXJHEQ-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide (CID 157372721) is N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide is COc1ccc(C(F)(F)F)cc1CC(=O)Cc1ccnc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide?
The InChIKey is BJYLWTLPUXJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-20(2,3)26-19(28)17-10-13(7-8-25-17)9-16(27)12-14-11-15(21(22,23)24)5-6-18(14)29-4/h5-8,10-11H,9,12H2,1-4H3,(H,26,28).
What are the key properties of N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide?
N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 157372721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).