(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one

C13H14F6N4O2 — CID 178127038

IUPAC(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C13H14F6N4O2/c1-6(22-10-3-9(12(14,15)16)20-5-21-10)11(24)23-4-8(7(23)2)25-13(17,18)19/h3,5-8H,4H2,1-2H3,(H,20,21,22)/t6-,7+,8+/m1/s1
InChIKeyYXSXGOFLYODVEG-CSMHCCOUSA-N
MW372.27 g/mol
LogP2.43
Rot. Bonds4

About (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one

(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one (PubChem CID 178127038) has the molecular formula C13H14F6N4O2 and a molecular weight of 372.27 g/mol. Its IUPAC name is (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
PubChem CID178127038
Molecular FormulaC13H14F6N4O2
Molecular Weight372.27 g/mol
Exact Mass372.10
IUPAC Name(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C13H14F6N4O2/c1-6(22-10-3-9(12(14,15)16)20-5-21-10)11(24)23-4-8(7(23)2)25-13(17,18)19/h3,5-8H,4H2,1-2H3,(H,20,21,22)/t6-,7+,8+/m1/s1
InChIKeyYXSXGOFLYODVEG-CSMHCCOUSA-N
XLogP2.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-Methoxyethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 53587475
2-(2-oxooxazolidin-3-yl)-N-(1-(6-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)acetamide
CID 91631395
1-(2-Methoxyethyl)-3-(1-(6-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)urea
CID 91631409
(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 125251983
[6-[3-(Trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methanamine
CID 122456079
N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide
CID 139564069
2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954048
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954084
N-ethyl-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 169647919
2-[1-[2-(2-Methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 169738359
2-[1-[2-(3-Methylbutylamino)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 169972544
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126448

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one (CID 178127038) is (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one is C[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The InChIKey is YXSXGOFLYODVEG-CSMHCCOUSA-N. The full InChI is InChI=1S/C13H14F6N4O2/c1-6(22-10-3-9(12(14,15)16)20-5-21-10)11(24)23-4-8(7(23)2)25-13(17,18)19/h3,5-8H,4H2,1-2H3,(H,20,21,22)/t6-,7+,8+/m1/s1.
What are the key properties of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one has a molecular weight of 372.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178127038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).