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

C20H29F3N4O2 — CID 174316592

IUPAC1-[(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
SMILESCC(C)(C)CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)7-11-29-10-6-17(28)26-8-4-16-15(26)5-9-27(16)18-24-12-14(13-25-18)20(21,22)23/h12-13,15-16H,4-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyKBMOHDCHSGKGDT-HZPDHXFCSA-N
MW414.47 g/mol
LogP3.52
Rot. Bonds6

About 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

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 (PubChem CID 174316592) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 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]-3-(3,3-dimethylbutoxy)propan-1-one.

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]-3-(3,3-dimethylbutoxy)propan-1-one
PubChem CID174316592
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name1-[(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
SMILESCC(C)(C)CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)7-11-29-10-6-17(28)26-8-4-16-15(26)5-9-27(16)18-24-12-14(13-25-18)20(21,22)23/h12-13,15-16H,4-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyKBMOHDCHSGKGDT-HZPDHXFCSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-3-(3,3-dimethylbutoxy)propan-1-one?
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]-3-(3,3-dimethylbutoxy)propan-1-one (CID 174316592) is 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.
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]-3-(3,3-dimethylbutoxy)propan-1-one?
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]-3-(3,3-dimethylbutoxy)propan-1-one is CC(C)(C)CCOCCC(=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]-3-(3,3-dimethylbutoxy)propan-1-one?
The InChIKey is KBMOHDCHSGKGDT-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-19(2,3)7-11-29-10-6-17(28)26-8-4-16-15(26)5-9-27(16)18-24-12-14(13-25-18)20(21,22)23/h12-13,15-16H,4-11H2,1-3H3/t15-,16-/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]-3-(3,3-dimethylbutoxy)propan-1-one?
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 has a molecular weight of 414.47 g/mol, XLogP of 3.52, 6 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]-3-(3,3-dimethylbutoxy)propan-1-one is sourced from PubChem (CID 174316592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).