N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide

C17H16F4N4O2 — CID 139557251

IUPACN-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)C1
InChIInChI=1S/C17H16F4N4O2/c1-10(26)22-6-11-7-25(8-11)16-5-14(23-9-24-16)12-2-3-15(13(18)4-12)27-17(19,20)21/h2-5,9,11H,6-8H2,1H3,(H,22,26)
InChIKeyDTTZAEBUVVKWCL-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.75
Rot. Bonds5

About N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide

N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide (PubChem CID 139557251) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide
PubChem CID139557251
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC NameN-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)C1
InChIInChI=1S/C17H16F4N4O2/c1-10(26)22-6-11-7-25(8-11)16-5-14(23-9-24-16)12-2-3-15(13(18)4-12)27-17(19,20)21/h2-5,9,11H,6-8H2,1H3,(H,22,26)
InChIKeyDTTZAEBUVVKWCL-UHFFFAOYSA-N
XLogP2.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one
CID 139557382
[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
CID 139557461
N-[1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557401
N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide
CID 139557289
N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557424
2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone
CID 162557499
N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 158162102
N-[1-[2-cyano-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperidin-4-yl]acetamide
CID 139557350
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-hexylpiperidine-4-carboxamide
CID 53005503
N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557336
N-[3-[[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino]propyl]acetamide
CID 160567030
N-[[1-(2-amino-4-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]acetamide
CID 102735902

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide (CID 139557251) is N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide is CC(=O)NCC1CN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)C1.
What is the InChIKey of N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide?
The InChIKey is DTTZAEBUVVKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c1-10(26)22-6-11-7-25(8-11)16-5-14(23-9-24-16)12-2-3-15(13(18)4-12)27-17(19,20)21/h2-5,9,11H,6-8H2,1H3,(H,22,26).
What are the key properties of N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide?
N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide has a molecular weight of 384.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide is sourced from PubChem (CID 139557251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).