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

C22H26F3N3O3 — CID 122497865

IUPACN-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3ccc(C(F)(F)F)cc3)c2C)C1
InChIInChI=1S/C22H26F3N3O3/c1-13(28-15(3)29)10-30-19-8-16(9-19)11-31-21-14(2)20(26-12-27-21)17-4-6-18(7-5-17)22(23,24)25/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,28,29)/t13-,16?,19?/m0/s1
InChIKeyBWFILSPEOPDFSC-ISWZSGDOSA-N
MW437.46 g/mol
LogP4.17
Rot. Bonds8

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

N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497865) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497865
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC NameN-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3ccc(C(F)(F)F)cc3)c2C)C1
InChIInChI=1S/C22H26F3N3O3/c1-13(28-15(3)29)10-30-19-8-16(9-19)11-31-21-14(2)20(26-12-27-21)17-4-6-18(7-5-17)22(23,24)25/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,28,29)/t13-,16?,19?/m0/s1
InChIKeyBWFILSPEOPDFSC-ISWZSGDOSA-N
XLogP4.17
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-[4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643411
N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 90429519
N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824979
N-[(1S)-1-[4-[(3R)-1-(6-cyclobutyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825309
US10150728, Example I-342
CID 122497552
US10150728, Example I-417
CID 122497600
US10150728, Example I-383
CID 122497633
US10150728, Example I-349
CID 122497726
US10150728, Example I-461
CID 122498028
N-[1-[4-[2-(6-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66611086
N-[1-[4-[2-(6-ethoxypyrimidin-4-yl)ethynyl]phenyl]ethyl]acetamide
CID 66634854
N-[(1S)-1-[4-[1-[6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643305

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497865) is N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(-c3ccc(C(F)(F)F)cc3)c2C)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is BWFILSPEOPDFSC-ISWZSGDOSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-13(28-15(3)29)10-30-19-8-16(9-19)11-31-21-14(2)20(26-12-27-21)17-4-6-18(7-5-17)22(23,24)25/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,28,29)/t13-,16?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 437.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).