N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

C18H18ClF3N4O3 — CID 138995246

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C18H18ClF3N4O3/c1-10(2)15(27)26-14-7-11(3-4-23-14)16(28)24-5-6-29-17-13(19)8-12(9-25-17)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyGXGFTKFOHRJRGW-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.55
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 138995246) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID138995246
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C18H18ClF3N4O3/c1-10(2)15(27)26-14-7-11(3-4-23-14)16(28)24-5-6-29-17-13(19)8-12(9-25-17)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyGXGFTKFOHRJRGW-UHFFFAOYSA-N
XLogP3.55
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 138995246) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is CC(C)C(=O)Nc1cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)ccn1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is GXGFTKFOHRJRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-10(2)15(27)26-14-7-11(3-4-23-14)16(28)24-5-6-29-17-13(19)8-12(9-25-17)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H,24,28)(H,23,26,27).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 430.81 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 138995246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).