N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide

C18H19ClF3N5O3 — CID 142503841

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)nc(NC(=O)C(C)C)n1
InChIInChI=1S/C18H19ClF3N5O3/c1-9(2)14(28)27-17-25-10(3)6-13(26-17)15(29)23-4-5-30-16-12(19)7-11(8-24-16)18(20,21)22/h6-9H,4-5H2,1-3H3,(H,23,29)(H,25,26,27,28)
InChIKeySCHYGXHMUBTZRU-UHFFFAOYSA-N
MW445.83 g/mol
LogP3.26
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide (PubChem CID 142503841) has the molecular formula C18H19ClF3N5O3 and a molecular weight of 445.83 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide
PubChem CID142503841
Molecular FormulaC18H19ClF3N5O3
Molecular Weight445.83 g/mol
Exact Mass445.11
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)nc(NC(=O)C(C)C)n1
InChIInChI=1S/C18H19ClF3N5O3/c1-9(2)14(28)27-17-25-10(3)6-13(26-17)15(29)23-4-5-30-16-12(19)7-11(8-24-16)18(20,21)22/h6-9H,4-5H2,1-3H3,(H,23,29)(H,25,26,27,28)
InChIKeySCHYGXHMUBTZRU-UHFFFAOYSA-N
XLogP3.26
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-6-methylpyrimidin-2-yl]acetamide
CID 158242267
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-2-pyridinyl]-2-methylpropanamide
CID 159112779
N-[2-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 142503885
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
N-(3-methoxypropyl)-6-methyl-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109324146
N-(2-methoxyethyl)-6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109323797
N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 153311479
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide (CID 142503841) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide is Cc1cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)nc(NC(=O)C(C)C)n1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide?
The InChIKey is SCHYGXHMUBTZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3/c1-9(2)14(28)27-17-25-10(3)6-13(26-17)15(29)23-4-5-30-16-12(19)7-11(8-24-16)18(20,21)22/h6-9H,4-5H2,1-3H3,(H,23,29)(H,25,26,27,28).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide has a molecular weight of 445.83 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(2-methylpropanoylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 142503841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).