N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C21H25F3N4O3 — CID 122497788

IUPACN-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(C(F)(F)F)cn3)c2C)C1
InChIInChI=1S/C21H25F3N4O3/c1-12(28-14(3)29)10-30-17-6-15(7-17)11-31-20-13(2)18(4-5-25-20)19-26-8-16(9-27-19)21(22,23)24/h4-5,8-9,12,15,17H,6-7,10-11H2,1-3H3,(H,28,29)/t12-,15?,17?/m0/s1
InChIKeyIFANLSAGXWUIFY-VWDMACCTSA-N
MW438.45 g/mol
LogP3.56
Rot. Bonds8

About N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497788) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497788
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(C(F)(F)F)cn3)c2C)C1
InChIInChI=1S/C21H25F3N4O3/c1-12(28-14(3)29)10-30-17-6-15(7-17)11-31-20-13(2)18(4-5-25-20)19-26-8-16(9-27-19)21(22,23)24/h4-5,8-9,12,15,17H,6-7,10-11H2,1-3H3,(H,28,29)/t12-,15?,17?/m0/s1
InChIKeyIFANLSAGXWUIFY-VWDMACCTSA-N
XLogP3.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497788) is N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(C(F)(F)F)cn3)c2C)C1.
What is the InChIKey of N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is IFANLSAGXWUIFY-VWDMACCTSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-12(28-14(3)29)10-30-17-6-15(7-17)11-31-20-13(2)18(4-5-25-20)19-26-8-16(9-27-19)21(22,23)24/h4-5,8-9,12,15,17H,6-7,10-11H2,1-3H3,(H,28,29)/t12-,15?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 438.45 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).