[2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C116H128F12N12O4 — CID 159050753

About [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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 159050753) has the molecular formula C116H128F12N12O4 and a molecular weight of 1982.36 g/mol. Its IUPAC name is [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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: [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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: 159050753
• Molecular Formula: C116H128F12N12O4
• Molecular Weight: 1982.36 g/mol
• Exact Mass: 1981.00
• IUPAC Name: [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: C[C@@H](NC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)c1ccccc1.C[C@H](NC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)c1ccccc1.O=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCCC1CC(NCCc1ccc(-c3ccccc3)cc1)C2.O=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCCC1CC(NCCc1ccccc1-c1ccccc1)C2
• InChI: InChI=1S/2C32H34F3N3O.2C26H30F3N3O/c33-32(34,35)26-17-24-21-38(16-13-29(24)37-20-26)30(39)31-14-6-10-25(31)18-27(19-31)36-15-12-23-9-4-5-11-28(23)22-7-2-1-3-8-22;33-32(34,35)27-17-25-21-38(16-13-29(25)37-20-27)30(39)31-14-4-7-26(31)18-28(19-31)36-15-12-22-8-10-24(11-9-22)23-5-2-1-3-6-23;2*1-17(18-6-3-2-4-7-18)31-22-13-20-8-5-10-25(20,14-22)24(33)32-11-9-23-19(16-32)12-21(15-30-23)26(27,28)29/h1-5,7-9,11,17,20,25,27,36H,6,10,12-16,18-19,21H2;1-3,5-6,8-11,17,20,26,28,36H,4,7,12-16,18-19,21H2;2*2-4,6-7,12,15,17,20,22,31H,5,8-11,13-14,16H2,1H3/t;;2*17-,20?,22?,25?/m..10/s1
• InChIKey: JXFSRLHWIXYUHK-XFVYBTOJSA-N
• XLogP: 23.44
• TPSA: 180.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.36
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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 [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 159050753) is [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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 [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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 [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is C[C@@H](NC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)c1ccccc1.C[C@H](NC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)c1ccccc1.O=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCCC1CC(NCCc1ccc(-c3ccccc3)cc1)C2.O=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCCC1CC(NCCc1ccccc1-c1ccccc1)C2.

What is the InChIKey of [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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 JXFSRLHWIXYUHK-XFVYBTOJSA-N. The full InChI is InChI=1S/2C32H34F3N3O.2C26H30F3N3O/c33-32(34,35)26-17-24-21-38(16-13-29(24)37-20-26)30(39)31-14-6-10-25(31)18-27(19-31)36-15-12-23-9-4-5-11-28(23)22-7-2-1-3-8-22;33-32(34,35)27-17-25-21-38(16-13-29(25)37-20-27)30(39)31-14-4-7-26(31)18-28(19-31)36-15-12-22-8-10-24(11-9-22)23-5-2-1-3-6-23;2*1-17(18-6-3-2-4-7-18)31-22-13-20-8-5-10-25(20,14-22)24(33)32-11-9-23-19(16-32)12-21(15-30-23)26(27,28)29/h1-5,7-9,11,17,20,25,27,36H,6,10,12-16,18-19,21H2;1-3,5-6,8-11,17,20,26,28,36H,4,7,12-16,18-19,21H2;2*2-4,6-7,12,15,17,20,22,31H,5,8-11,13-14,16H2,1H3/t;;2*17-,20?,22?,25?/m..10/s1.

What are the key properties of [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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 1982.36 g/mol, XLogP of 23.44, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[[(1S)-1-phenylethyl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(2-phenylphenyl)ethylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;[2-[2-(4-phenylphenyl)ethylamino]-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 159050753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).