5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C33H39F4N3O4 — CID 167069031

About 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 167069031) has the molecular formula C33H39F4N3O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
• PubChem CID: 167069031
• Molecular Formula: C33H39F4N3O4
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.29
• IUPAC Name: 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
• SMILES: C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3Cc4cc(C(F)(F)F)ccc4C(C)(C)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1
• InChI: InChI=1S/C33H39F4N3O4/c1-20-16-38(12-13-40(20)24-7-9-28(34)26(15-24)29(41)42)25-10-11-32(44-18-25,22-4-5-22)30(43)39-17-21-14-23(33(35,36)37)6-8-27(21)31(2,3)19-39/h6-9,14-15,20,22,25H,4-5,10-13,16-19H2,1-3H3,(H,41,42)/t20-,25+,32-/m0/s1
• InChIKey: PGWCOWXBXQVVHQ-MOLAWZSDSA-N
• XLogP: 5.70
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 167069031) is 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3Cc4cc(C(F)(F)F)ccc4C(C)(C)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.

What is the InChIKey of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

The InChIKey is PGWCOWXBXQVVHQ-MOLAWZSDSA-N. The full InChI is InChI=1S/C33H39F4N3O4/c1-20-16-38(12-13-40(20)24-7-9-28(34)26(15-24)29(41)42)25-10-11-32(44-18-25,22-4-5-22)30(43)39-17-21-14-23(33(35,36)37)6-8-27(21)31(2,3)19-39/h6-9,14-15,20,22,25H,4-5,10-13,16-19H2,1-3H3,(H,41,42)/t20-,25+,32-/m0/s1.

What are the key properties of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 617.68 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 167069031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).