1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone

C16H21F3N4O2 — CID 171099994

IUPAC1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H21F3N4O2/c1-2-7-25-10-14(24)22-5-3-13-12(22)4-6-23(13)15-20-8-11(9-21-15)16(17,18)19/h8-9,12-13H,2-7,10H2,1H3/t12-,13-/m1/s1
InChIKeyHZEFFRSKLVJGCT-CHWSQXEVSA-N
MW358.36 g/mol
LogP2.10
Rot. Bonds5

About 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone

1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone (PubChem CID 171099994) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone
PubChem CID171099994
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H21F3N4O2/c1-2-7-25-10-14(24)22-5-3-13-12(22)4-6-23(13)15-20-8-11(9-21-15)16(17,18)19/h8-9,12-13H,2-7,10H2,1H3/t12-,13-/m1/s1
InChIKeyHZEFFRSKLVJGCT-CHWSQXEVSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone with MolForge

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Related Compounds

Tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
CID 156733402
2-Propoxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 167229126
1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane
CID 171100001
(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;propane
CID 171100026
tert-butyl (3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 171100049
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one
CID 171100050
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethyl-2-propylpentoxy)propan-1-one
CID 174315411
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one
CID 174316592
tert-butyl (3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175996348
1-[3-(2-Aminopropoxy)propyl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]imidazolidin-2-one;hydrochloride
CID 177936752
N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide
CID 128967226
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylmorpholine-2-carboxamide
CID 128994957

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone?
The IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone (CID 171099994) is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone?
The canonical SMILES for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone is CCCOCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone?
The InChIKey is HZEFFRSKLVJGCT-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-2-7-25-10-14(24)22-5-3-13-12(22)4-6-23(13)15-20-8-11(9-21-15)16(17,18)19/h8-9,12-13H,2-7,10H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone?
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone has a molecular weight of 358.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-propoxyethanone is sourced from PubChem (CID 171099994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).