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

C22H25ClF3N3O4 — CID 122497726

IUPACN-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(C(F)(F)F)cc3)c2Cl)C1
InChIInChI=1S/C22H25ClF3N3O4/c1-13(29-14(2)30)9-31-18-7-16(8-18)11-33-21-19(23)20(27-12-28-21)32-10-15-3-5-17(6-4-15)22(24,25)26/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,29,30)/t13-,16?,18?/m0/s1
InChIKeyXISIWKUTEGDNSE-BELGNNRLSA-N
MW487.91 g/mol
LogP4.43
Rot. Bonds10

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

N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497726) has the molecular formula C22H25ClF3N3O4 and a molecular weight of 487.91 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497726
Molecular FormulaC22H25ClF3N3O4
Molecular Weight487.91 g/mol
Exact Mass487.15
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(C(F)(F)F)cc3)c2Cl)C1
InChIInChI=1S/C22H25ClF3N3O4/c1-13(29-14(2)30)9-31-18-7-16(8-18)11-33-21-19(23)20(27-12-28-21)32-10-15-3-5-17(6-4-15)22(24,25)26/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,29,30)/t13-,16?,18?/m0/s1
InChIKeyXISIWKUTEGDNSE-BELGNNRLSA-N
XLogP4.43
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10150728, Example I-390
CID 122497245
US10150728, Example I-342
CID 122497552
US10150728, Example I-350
CID 122497593
US10150728, Example I-389
CID 122497609
US10150728, Example I-383
CID 122497633
US10150728, Example I-418
CID 122497865
US10150728, Example I-461
CID 122498028
US10150728, Example I-351
CID 122498058
US10150728, Example I-388
CID 122498067
US10150728, Example I-437
CID 122498068
US10150728, Example I-346
CID 122496999
US10150728, Example I-341
CID 122497220

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497726) is N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]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)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(C(F)(F)F)cc3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is XISIWKUTEGDNSE-BELGNNRLSA-N. The full InChI is InChI=1S/C22H25ClF3N3O4/c1-13(29-14(2)30)9-31-18-7-16(8-18)11-33-21-19(23)20(27-12-28-21)32-10-15-3-5-17(6-4-15)22(24,25)26/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,29,30)/t13-,16?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 487.91 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-chloro-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).