N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide

C17H16ClF3N4O3 — CID 158242267

IUPACN-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)cc(C(=O)CCCOc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C17H16ClF3N4O3/c1-9-6-13(25-16(23-9)24-10(2)26)14(27)4-3-5-28-15-12(18)7-11(8-22-15)17(19,20)21/h6-8H,3-5H2,1-2H3,(H,23,24,25,26)
InChIKeyGFRMSXQLWXXMNS-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.85
Rot. Bonds7

About N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide

N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide (PubChem CID 158242267) has the molecular formula C17H16ClF3N4O3 and a molecular weight of 416.79 g/mol. Its IUPAC name is N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide
PubChem CID158242267
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC NameN-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)cc(C(=O)CCCOc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C17H16ClF3N4O3/c1-9-6-13(25-16(23-9)24-10(2)26)14(27)4-3-5-28-15-12(18)7-11(8-22-15)17(19,20)21/h6-8H,3-5H2,1-2H3,(H,23,24,25,26)
InChIKeyGFRMSXQLWXXMNS-UHFFFAOYSA-N
XLogP3.85
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
CID 142503835
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide
CID 142503841
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoyl]-6-methyl-2-pyridinyl]acetamide
CID 157106749
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-2-pyridinyl]propanamide
CID 158943598
N-[4-[(4R)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]pentanoyl]-6-methyl-2-pyridinyl]acetamide
CID 159050031
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-2-pyridinyl]-2-methylpropanamide
CID 159112779
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide (CID 158242267) is N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide is CC(=O)Nc1nc(C)cc(C(=O)CCCOc2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide?
The InChIKey is GFRMSXQLWXXMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3/c1-9-6-13(25-16(23-9)24-10(2)26)14(27)4-3-5-28-15-12(18)7-11(8-22-15)17(19,20)21/h6-8H,3-5H2,1-2H3,(H,23,24,25,26).
What are the key properties of N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide?
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide has a molecular weight of 416.79 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 158242267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).