1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one

C22H33F3N4O2 — CID 171100039

IUPAC1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one
SMILESCC(C)(C)CCOCCC(=O)N1CCC[C@@H]2[C@H]1CCCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H33F3N4O2/c1-21(2,3)9-13-31-12-8-19(30)28-10-4-7-18-17(28)6-5-11-29(18)20-26-14-16(15-27-20)22(23,24)25/h14-15,17-18H,4-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyJIJJKTANYMDOGZ-QZTJIDSGSA-N
MW442.53 g/mol
LogP4.30
Rot. Bonds6

About 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one

1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one (PubChem CID 171100039) has the molecular formula C22H33F3N4O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one
PubChem CID171100039
Molecular FormulaC22H33F3N4O2
Molecular Weight442.53 g/mol
Exact Mass442.26
IUPAC Name1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one
SMILESCC(C)(C)CCOCCC(=O)N1CCC[C@@H]2[C@H]1CCCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H33F3N4O2/c1-21(2,3)9-13-31-12-8-19(30)28-10-4-7-18-17(28)6-5-11-29(18)20-26-14-16(15-27-20)22(23,24)25/h14-15,17-18H,4-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyJIJJKTANYMDOGZ-QZTJIDSGSA-N
XLogP4.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.30
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-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
The IUPAC name of 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one (CID 171100039) is 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one is CC(C)(C)CCOCCC(=O)N1CCC[C@@H]2[C@H]1CCCN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
The InChIKey is JIJJKTANYMDOGZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H33F3N4O2/c1-21(2,3)9-13-31-12-8-19(30)28-10-4-7-18-17(28)6-5-11-29(18)20-26-14-16(15-27-20)22(23,24)25/h14-15,17-18H,4-13H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one has a molecular weight of 442.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-3-(3,3-dimethylbutoxy)propan-1-one is sourced from PubChem (CID 171100039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).