[4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone

C33H42F4N4O3 — CID 130471539

About [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone

[4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone (PubChem CID 130471539) has the molecular formula C33H42F4N4O3 and a molecular weight of 618.72 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
• PubChem CID: 130471539
• Molecular Formula: C33H42F4N4O3
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.32
• IUPAC Name: [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
• SMILES: CC[C@@H](C)Oc1ccc(C(=O)N2CCN(C(=O)c3cc(F)cc(N4CCNCC4)c3)CC2)cc1C1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C33H42F4N4O3/c1-3-22(2)44-30-9-6-24(20-29(30)23-4-7-26(8-5-23)33(35,36)37)31(42)40-14-16-41(17-15-40)32(43)25-18-27(34)21-28(19-25)39-12-10-38-11-13-39/h6,9,18-23,26,38H,3-5,7-8,10-17H2,1-2H3/t22-,23?,26?/m1/s1
• InChIKey: BEZBWXDJFJWHBB-SVRAFRINSA-N
• XLogP: 5.85
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone (CID 130471539) is [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone is CC[C@@H](C)Oc1ccc(C(=O)N2CCN(C(=O)c3cc(F)cc(N4CCNCC4)c3)CC2)cc1C1CCC(C(F)(F)F)CC1.

What is the InChIKey of [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?

The InChIKey is BEZBWXDJFJWHBB-SVRAFRINSA-N. The full InChI is InChI=1S/C33H42F4N4O3/c1-3-22(2)44-30-9-6-24(20-29(30)23-4-7-26(8-5-23)33(35,36)37)31(42)40-14-16-41(17-15-40)32(43)25-18-27(34)21-28(19-25)39-12-10-38-11-13-39/h6,9,18-23,26,38H,3-5,7-8,10-17H2,1-2H3/t22-,23?,26?/m1/s1.

What are the key properties of [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?

[4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 618.72 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 130471539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).