[(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C24H32F3N3O2 — CID 71518572

IUPAC[(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NCC1CCOCC1)C2
InChIInChI=1S/C24H32F3N3O2/c25-24(26,27)19-10-17-15-30(7-3-21(17)29-14-19)22(31)23-6-1-2-18(23)11-20(12-23)28-13-16-4-8-32-9-5-16/h10,14,16,18,20,28H,1-9,11-13,15H2/t18-,20-,23-/m1/s1
InChIKeyJPJOUNRFXKWELV-KKLQWCBXSA-N
MW451.53 g/mol
LogP3.95
Rot. Bonds4

About [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 71518572) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71518572
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC Name[(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NCC1CCOCC1)C2
InChIInChI=1S/C24H32F3N3O2/c25-24(26,27)19-10-17-15-30(7-3-21(17)29-14-19)22(31)23-6-1-2-18(23)11-20(12-23)28-13-16-4-8-32-9-5-16/h10,14,16,18,20,28H,1-9,11-13,15H2/t18-,20-,23-/m1/s1
InChIKeyJPJOUNRFXKWELV-KKLQWCBXSA-N
XLogP3.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71518572) is [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NCC1CCOCC1)C2.
What is the InChIKey of [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is JPJOUNRFXKWELV-KKLQWCBXSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c25-24(26,27)19-10-17-15-30(7-3-21(17)29-14-19)22(31)23-6-1-2-18(23)11-20(12-23)28-13-16-4-8-32-9-5-16/h10,14,16,18,20,28H,1-9,11-13,15H2/t18-,20-,23-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 451.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-(oxan-4-ylmethylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 71518572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).