[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone

C33H45FN4O3 — CID 146561612

About [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone

[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone (PubChem CID 146561612) has the molecular formula C33H45FN4O3 and a molecular weight of 564.75 g/mol. Its IUPAC name is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
• PubChem CID: 146561612
• Molecular Formula: C33H45FN4O3
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.35
• IUPAC Name: [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(CN3CCNCC3)c2)CC1
• InChI: InChI=1S/C33H45FN4O3/c34-27-18-24(23-37-16-12-35-13-17-37)19-30(21-27)40-28-9-14-38(15-10-28)33(39)26-6-7-32(41-29-8-11-36-22-29)31(20-26)25-4-2-1-3-5-25/h6-7,18-21,25,28-29,35-36H,1-5,8-17,22-23H2/t29-/m0/s1
• InChIKey: ZKULGVPFKWZOLO-LJAQVGFWSA-N
• XLogP: 4.70
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?

The IUPAC name of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone (CID 146561612) is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone.

What is the SMILES notation for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?

The canonical SMILES for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone is O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(CN3CCNCC3)c2)CC1.

What is the InChIKey of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?

The InChIKey is ZKULGVPFKWZOLO-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H45FN4O3/c34-27-18-24(23-37-16-12-35-13-17-37)19-30(21-27)40-28-9-14-38(15-10-28)33(39)26-6-7-32(41-29-8-11-36-22-29)31(20-26)25-4-2-1-3-5-25/h6-7,18-21,25,28-29,35-36H,1-5,8-17,22-23H2/t29-/m0/s1.

What are the key properties of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?

[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone has a molecular weight of 564.75 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 146561612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).