N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C21H24ClF3N4O4 — CID 122498068

About N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122498068) has the molecular formula C21H24ClF3N4O4 and a molecular weight of 488.89 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
• PubChem CID: 122498068
• Molecular Formula: C21H24ClF3N4O4
• Molecular Weight: 488.89 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cc(C(F)(F)F)ccn3)c2Cl)C1
• InChI: InChI=1S/C21H24ClF3N4O4/c1-12(29-13(2)30)8-31-17-5-14(6-17)9-32-19-18(22)20(28-11-27-19)33-10-16-7-15(3-4-26-16)21(23,24)25/h3-4,7,11-12,14,17H,5-6,8-10H2,1-2H3,(H,29,30)/t12-,14?,17?/m0/s1
• InChIKey: XHWZFPGVPYKCFR-MKQDKFQKSA-N
• XLogP: 3.82
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.89
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122498068) is N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cc(C(F)(F)F)ccn3)c2Cl)C1.

What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

The InChIKey is XHWZFPGVPYKCFR-MKQDKFQKSA-N. The full InChI is InChI=1S/C21H24ClF3N4O4/c1-12(29-13(2)30)8-31-17-5-14(6-17)9-32-19-18(22)20(28-11-27-19)33-10-16-7-15(3-4-26-16)21(23,24)25/h3-4,7,11-12,14,17H,5-6,8-10H2,1-2H3,(H,29,30)/t12-,14?,17?/m0/s1.

What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?

N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 488.89 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).