N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide

C21H21F3N4O3 — CID 162748579

IUPACN-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)C3(CC3)C2)n1
InChIInChI=1S/C21H21F3N4O3/c1-13(29)26-19-25-10-6-17(27-19)15-7-11-28(20(12-15)8-9-20)18(30)14-2-4-16(5-3-14)31-21(22,23)24/h2-6,10,15H,7-9,11-12H2,1H3,(H,25,26,27,29)
InChIKeyZSWFSNZQGREWRN-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.89
Rot. Bonds4

About N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide

N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide (PubChem CID 162748579) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide
PubChem CID162748579
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)C3(CC3)C2)n1
InChIInChI=1S/C21H21F3N4O3/c1-13(29)26-19-25-10-6-17(27-19)15-7-11-28(20(12-15)8-9-20)18(30)14-2-4-16(5-3-14)31-21(22,23)24/h2-6,10,15H,7-9,11-12H2,1H3,(H,25,26,27,29)
InChIKeyZSWFSNZQGREWRN-UHFFFAOYSA-N
XLogP3.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
[4-[2-(2-methoxypropan-2-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734420
[4-[[3-amino-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] acetate
CID 175994343
[4-(7-methoxyquinolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473480
N-(2-methylpyrimidin-4-yl)-4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 166236139
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485
[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 47061060
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 122260897
[4-[2-(4-aminooxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 174174133
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
[4-[2-[(2S)-oxolan-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173816
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide (CID 162748579) is N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide is CC(=O)Nc1nccc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)C3(CC3)C2)n1.
What is the InChIKey of N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide?
The InChIKey is ZSWFSNZQGREWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-13(29)26-19-25-10-6-17(27-19)15-7-11-28(20(12-15)8-9-20)18(30)14-2-4-16(5-3-14)31-21(22,23)24/h2-6,10,15H,7-9,11-12H2,1H3,(H,25,26,27,29).
What are the key properties of N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide?
N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide has a molecular weight of 434.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(trifluoromethoxy)benzoyl]-4-azaspiro[2.5]octan-7-yl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 162748579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).