2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid

C30H34F3N3O3 — CID 78041151

About 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid

2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid (PubChem CID 78041151) has the molecular formula C30H34F3N3O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid
• PubChem CID: 78041151
• Molecular Formula: C30H34F3N3O3
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.26
• IUPAC Name: 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1C1CCN(C2CC3CCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)CC1
• InChI: InChI=1S/C30H34F3N3O3/c31-30(32,33)22-14-20-18-36(13-9-26(20)34-17-22)28(39)29-10-3-4-21(29)15-23(16-29)35-11-7-19(8-12-35)24-5-1-2-6-25(24)27(37)38/h1-2,5-6,14,17,19,21,23H,3-4,7-13,15-16,18H2,(H,37,38)
• InChIKey: IBGPDWLAAHZKNU-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid?

The IUPAC name of 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid (CID 78041151) is 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid.

What is the SMILES notation for 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid?

The canonical SMILES for 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid is O=C(O)c1ccccc1C1CCN(C2CC3CCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)CC1.

What is the InChIKey of 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid?

The InChIKey is IBGPDWLAAHZKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3/c31-30(32,33)22-14-20-18-36(13-9-26(20)34-17-22)28(39)29-10-3-4-21(29)15-23(16-29)35-11-7-19(8-12-35)24-5-1-2-6-25(24)27(37)38/h1-2,5-6,14,17,19,21,23H,3-4,7-13,15-16,18H2,(H,37,38).

What are the key properties of 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid?

2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid has a molecular weight of 541.61 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 78041151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).