(6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one

C26H28F6N4O3 — CID 159345147

About (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one

(6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one (PubChem CID 159345147) has the molecular formula C26H28F6N4O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one.

Molecular Properties

• Compound Name: (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
• PubChem CID: 159345147
• Molecular Formula: C26H28F6N4O3
• Molecular Weight: 558.52 g/mol
• Exact Mass: 558.21
• IUPAC Name: (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one
• SMILES: O=C1CC2=C(C(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)=NC2)[C@H](C(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C26H28F6N4O3/c27-25(28,29)17-13-33-19(11-16(17)24(39)36-6-2-1-3-7-36)35-8-4-14(5-9-35)22-20-15(12-34-22)10-18(37)23(38)21(20)26(30,31)32/h11,13-14,21,23,38H,1-10,12H2/t21-,23+/m0/s1
• InChIKey: KCSSKZBGGZTPBA-JTHBVZDNSA-N
• XLogP: 4.21
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?

The IUPAC name of (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one (CID 159345147) is (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one.

What is the SMILES notation for (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?

The canonical SMILES for (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one is O=C1CC2=C(C(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)=NC2)[C@H](C(F)(F)F)[C@@H]1O.

What is the InChIKey of (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?

The InChIKey is KCSSKZBGGZTPBA-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H28F6N4O3/c27-25(28,29)17-13-33-19(11-16(17)24(39)36-6-2-1-3-7-36)35-8-4-14(5-9-35)22-20-15(12-34-22)10-18(37)23(38)21(20)26(30,31)32/h11,13-14,21,23,38H,1-10,12H2/t21-,23+/m0/s1.

What are the key properties of (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one?

(6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one has a molecular weight of 558.52 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-6-hydroxy-1-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-7-(trifluoromethyl)-3,4,6,7-tetrahydroisoindol-5-one is sourced from PubChem (CID 159345147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).