[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium

C27H40FN2O5+ — CID 144954347

About [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium

[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium (PubChem CID 144954347) has the molecular formula C27H40FN2O5+ and a molecular weight of 491.62 g/mol. Its IUPAC name is [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium
• PubChem CID: 144954347
• Molecular Formula: C27H40FN2O5+
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.29
• IUPAC Name: [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium
• SMILES: C[C@@H](O)C[NH2+]C(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)CC1
• InChI: InChI=1S/C27H39FN2O5/c1-18(31)16-29-25(32)21-7-5-20(6-8-21)22-9-10-24(23(28)15-22)34-17-19-11-13-30(14-12-19)26(33)35-27(2,3)4/h5,9-10,15,18-19,21,31H,6-8,11-14,16-17H2,1-4H3,(H,29,32)/p+1/t18-,21?/m1/s1
• InChIKey: ZJUQGTGKEDHEDN-ITUIMRKVSA-O
• XLogP: 3.51
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium?

The IUPAC name of [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium (CID 144954347) is [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium.

What is the SMILES notation for [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium?

The canonical SMILES for [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium is C[C@@H](O)C[NH2+]C(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)CC1.

What is the InChIKey of [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium?

The InChIKey is ZJUQGTGKEDHEDN-ITUIMRKVSA-O. The full InChI is InChI=1S/C27H39FN2O5/c1-18(31)16-29-25(32)21-7-5-20(6-8-21)22-9-10-24(23(28)15-22)34-17-19-11-13-30(14-12-19)26(33)35-27(2,3)4/h5,9-10,15,18-19,21,31H,6-8,11-14,16-17H2,1-4H3,(H,29,32)/p+1/t18-,21?/m1/s1.

What are the key properties of [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium?

[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium has a molecular weight of 491.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium is sourced from PubChem (CID 144954347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).