[(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C27H34F3N3O2 — CID 11179328

IUPAC[(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOc1ccc(CCN[C@@H]2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1
InChIInChI=1S/C27H34F3N3O2/c1-18(2)26(11-8-22(15-26)31-12-9-19-4-6-23(35-3)7-5-19)25(34)33-13-10-24-20(17-33)14-21(16-32-24)27(28,29)30/h4-7,14,16,18,22,31H,8-13,15,17H2,1-3H3/t22-,26+/m1/s1
InChIKeyJRCNWEYGWOVHDL-GJZUVCINSA-N
MW489.58 g/mol
LogP5.02
Rot. Bonds7

About [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 11179328) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID11179328
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name[(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOc1ccc(CCN[C@@H]2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1
InChIInChI=1S/C27H34F3N3O2/c1-18(2)26(11-8-22(15-26)31-12-9-19-4-6-23(35-3)7-5-19)25(34)33-13-10-24-20(17-33)14-21(16-32-24)27(28,29)30/h4-7,14,16,18,22,31H,8-13,15,17H2,1-3H3/t22-,26+/m1/s1
InChIKeyJRCNWEYGWOVHDL-GJZUVCINSA-N
XLogP5.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[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 [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 11179328) is [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COc1ccc(CCN[C@@H]2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1.
What is the InChIKey of [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is JRCNWEYGWOVHDL-GJZUVCINSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-18(2)26(11-8-22(15-26)31-12-9-19-4-6-23(35-3)7-5-19)25(34)33-13-10-24-20(17-33)14-21(16-32-24)27(28,29)30/h4-7,14,16,18,22,31H,8-13,15,17H2,1-3H3/t22-,26+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 489.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-(4-methoxyphenyl)ethylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 11179328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).