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

C17H17ClF3N5O3 — CID 142503835

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
SMILESCCC(=O)Nc1nc(C)cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C17H17ClF3N5O3/c1-3-13(27)26-16-24-9(2)6-12(25-16)14(28)22-4-5-29-15-11(18)7-10(8-23-15)17(19,20)21/h6-8H,3-5H2,1-2H3,(H,22,28)(H,24,25,26,27)
InChIKeyWCTUYTFAAOJGKU-UHFFFAOYSA-N
MW431.80 g/mol
LogP3.01
Rot. Bonds7

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

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide (PubChem CID 142503835) has the molecular formula C17H17ClF3N5O3 and a molecular weight of 431.80 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
PubChem CID142503835
Molecular FormulaC17H17ClF3N5O3
Molecular Weight431.80 g/mol
Exact Mass431.10
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
SMILESCCC(=O)Nc1nc(C)cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C17H17ClF3N5O3/c1-3-13(27)26-16-24-9(2)6-12(25-16)14(28)22-4-5-29-15-11(18)7-10(8-23-15)17(19,20)21/h6-8H,3-5H2,1-2H3,(H,22,28)(H,24,25,26,27)
InChIKeyWCTUYTFAAOJGKU-UHFFFAOYSA-N
XLogP3.01
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 53.01
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-(2-methylpropanoylamino)pyrimidine-4-carboxamide
CID 142503841
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
2-methyl-6-(propanoylamino)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridine-4-carboxamide
CID 142503774
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 142503751
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797
N-(3-methoxypropyl)-6-methyl-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109324146

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide (CID 142503835) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide is CCC(=O)Nc1nc(C)cc(C(=O)NCCOc2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
The InChIKey is WCTUYTFAAOJGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O3/c1-3-13(27)26-16-24-9(2)6-12(25-16)14(28)22-4-5-29-15-11(18)7-10(8-23-15)17(19,20)21/h6-8H,3-5H2,1-2H3,(H,22,28)(H,24,25,26,27).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide has a molecular weight of 431.80 g/mol, XLogP of 3.01, 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-(propanoylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 142503835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).