[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C28H33F4N3O3 — CID 90018474

About [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 90018474) has the molecular formula C28H33F4N3O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 90018474
• Molecular Formula: C28H33F4N3O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.25
• IUPAC Name: [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)c(F)c1)N1CC[C@H](O)C1
• InChI: InChI=1S/C28H33F4N3O3/c29-24-14-20(26(37)35-13-8-22(36)16-35)2-4-23(24)21-3-5-25(33-15-21)38-17-19-6-11-34(12-7-19)18-27(9-1-10-27)28(30,31)32/h2-5,14-15,19,22,36H,1,6-13,16-18H2/t22-/m0/s1
• InChIKey: OUJUAYROBQJPMV-QFIPXVFZSA-N
• XLogP: 4.92
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The IUPAC name of [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 90018474) is [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)c(F)c1)N1CC[C@H](O)C1.

What is the InChIKey of [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

The InChIKey is OUJUAYROBQJPMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33F4N3O3/c29-24-14-20(26(37)35-13-8-22(36)16-35)2-4-23(24)21-3-5-25(33-15-21)38-17-19-6-11-34(12-7-19)18-27(9-1-10-27)28(30,31)32/h2-5,14-15,19,22,36H,1,6-13,16-18H2/t22-/m0/s1.

What are the key properties of [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?

[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 535.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).