N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide

C20H21F3N6O3 — CID 146589967

IUPACN-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
SMILESCCN(C(=O)c1cc(OC)ccc1-n1nccn1)C(C)COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H21F3N6O3/c1-4-28(13(2)12-32-19-24-10-14(11-25-19)20(21,22)23)18(30)16-9-15(31-3)5-6-17(16)29-26-7-8-27-29/h5-11,13H,4,12H2,1-3H3
InChIKeyCMCQGLYOCVINLF-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.01
Rot. Bonds8

About N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide

N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide (PubChem CID 146589967) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
PubChem CID146589967
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC NameN-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
SMILESCCN(C(=O)c1cc(OC)ccc1-n1nccn1)C(C)COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H21F3N6O3/c1-4-28(13(2)12-32-19-24-10-14(11-25-19)20(21,22)23)18(30)16-9-15(31-3)5-6-17(16)29-26-7-8-27-29/h5-11,13H,4,12H2,1-3H3
InChIKeyCMCQGLYOCVINLF-UHFFFAOYSA-N
XLogP3.01
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?
The IUPAC name of N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide (CID 146589967) is N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide.
What is the SMILES notation for N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?
The canonical SMILES for N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide is CCN(C(=O)c1cc(OC)ccc1-n1nccn1)C(C)COc1ncc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?
The InChIKey is CMCQGLYOCVINLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-4-28(13(2)12-32-19-24-10-14(11-25-19)20(21,22)23)18(30)16-9-15(31-3)5-6-17(16)29-26-7-8-27-29/h5-11,13H,4,12H2,1-3H3.
What are the key properties of N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide?
N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide has a molecular weight of 450.42 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide is sourced from PubChem (CID 146589967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).