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

C21H24ClF3N4O4 — CID 122498058

IUPACN-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(C(F)(F)F)nc3)c2Cl)C1
InChIInChI=1S/C21H24ClF3N4O4/c1-12(29-13(2)30)8-31-16-5-15(6-16)10-33-20-18(22)19(27-11-28-20)32-9-14-3-4-17(26-7-14)21(23,24)25/h3-4,7,11-12,15-16H,5-6,8-10H2,1-2H3,(H,29,30)/t12-,15?,16?/m0/s1
InChIKeyWTSZOPGFEWXGAC-JQRITLKVSA-N
MW488.89 g/mol
LogP3.82
Rot. Bonds10

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

N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122498058) 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-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122498058
Molecular FormulaC21H24ClF3N4O4
Molecular Weight488.89 g/mol
Exact Mass488.14
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(C(F)(F)F)nc3)c2Cl)C1
InChIInChI=1S/C21H24ClF3N4O4/c1-12(29-13(2)30)8-31-16-5-15(6-16)10-33-20-18(22)19(27-11-28-20)32-9-14-3-4-17(26-7-14)21(23,24)25/h3-4,7,11-12,15-16H,5-6,8-10H2,1-2H3,(H,29,30)/t12-,15?,16?/m0/s1
InChIKeyWTSZOPGFEWXGAC-JQRITLKVSA-N
XLogP3.82
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4S)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]amino]pyrimidin-4-yl]-5-methyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347650
US10150728, Example I-311
CID 122496724
US10150728, Example I-360
CID 122497193
US10150728, Example I-390
CID 122497245
US10150728, Example I-350
CID 122497593
US10150728, Example I-389
CID 122497609
US10150728, Example I-459
CID 122497630
US10150728, Example I-322
CID 122497645
US10150728, Example I-467
CID 122497665
US10150728, Example I-523
CID 122497669
US10150728, Example I-460
CID 122497702
US10150728, Example I-349
CID 122497726

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122498058) is N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(C(F)(F)F)nc3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is WTSZOPGFEWXGAC-JQRITLKVSA-N. The full InChI is InChI=1S/C21H24ClF3N4O4/c1-12(29-13(2)30)8-31-16-5-15(6-16)10-33-20-18(22)19(27-11-28-20)32-9-14-3-4-17(26-7-14)21(23,24)25/h3-4,7,11-12,15-16H,5-6,8-10H2,1-2H3,(H,29,30)/t12-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[[6-(trifluoromethyl)-3-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-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).