[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone

C30H38F2N2O3 — CID 118147962

About [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone

[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 118147962) has the molecular formula C30H38F2N2O3 and a molecular weight of 512.64 g/mol. Its IUPAC name is [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
• PubChem CID: 118147962
• Molecular Formula: C30H38F2N2O3
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.29
• IUPAC Name: [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
• SMILES: CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@H](O)C5)cc4F)c(F)c3)CC2)CCC1
• InChI: InChI=1S/C30H38F2N2O3/c1-30(11-3-12-30)20-33-14-9-21(10-15-33)19-37-24-6-8-26(28(32)17-24)25-7-5-22(16-27(25)31)29(36)34-13-2-4-23(35)18-34/h5-8,16-17,21,23,35H,2-4,9-15,18-20H2,1H3/t23-/m0/s1
• InChIKey: RPCDWNBQLPZTLU-QHCPKHFHSA-N
• XLogP: 5.51
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?

The IUPAC name of [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 118147962) is [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@H](O)C5)cc4F)c(F)c3)CC2)CCC1.

What is the InChIKey of [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?

The InChIKey is RPCDWNBQLPZTLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H38F2N2O3/c1-30(11-3-12-30)20-33-14-9-21(10-15-33)19-37-24-6-8-26(28(32)17-24)25-7-5-22(16-27(25)31)29(36)34-13-2-4-23(35)18-34/h5-8,16-17,21,23,35H,2-4,9-15,18-20H2,1H3/t23-/m0/s1.

What are the key properties of [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?

[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 512.64 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 118147962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).