[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone

C36H51FN4O3 — CID 166087219

About [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone

[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone (PubChem CID 166087219) has the molecular formula C36H51FN4O3 and a molecular weight of 606.83 g/mol. Its IUPAC name is [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone
• PubChem CID: 166087219
• Molecular Formula: C36H51FN4O3
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.39
• IUPAC Name: [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone
• SMILES: CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4F)CC3)ccc2O[C@H]2CCNC2)CC1
• InChI: InChI=1S/C36H51FN4O3/c1-36(2,3)27-7-4-25(5-8-27)31-22-26(6-11-33(31)44-30-12-15-39-24-30)35(42)41-18-13-29(14-19-41)43-34-23-28(9-10-32(34)37)40-20-16-38-17-21-40/h6,9-11,22-23,25,27,29-30,38-39H,4-5,7-8,12-21,24H2,1-3H3/t25?,27?,30-/m0/s1
• InChIKey: OBWSSAISDUSOFF-PLAQUJHSSA-N
• XLogP: 5.98
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone?

The IUPAC name of [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone (CID 166087219) is [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone.

What is the SMILES notation for [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone?

The canonical SMILES for [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone is CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4F)CC3)ccc2O[C@H]2CCNC2)CC1.

What is the InChIKey of [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone?

The InChIKey is OBWSSAISDUSOFF-PLAQUJHSSA-N. The full InChI is InChI=1S/C36H51FN4O3/c1-36(2,3)27-7-4-25(5-8-27)31-22-26(6-11-33(31)44-30-12-15-39-24-30)35(42)41-18-13-29(14-19-41)43-34-23-28(9-10-32(34)37)40-20-16-38-17-21-40/h6,9-11,22-23,25,27,29-30,38-39H,4-5,7-8,12-21,24H2,1-3H3/t25?,27?,30-/m0/s1.

What are the key properties of [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone?

[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone has a molecular weight of 606.83 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 166087219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).