[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride

C33H43ClF3N5O3 — CID 162446133

About [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride

[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 162446133) has the molecular formula C33H43ClF3N5O3 and a molecular weight of 650.19 g/mol. Its IUPAC name is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
• PubChem CID: 162446133
• Molecular Formula: C33H43ClF3N5O3
• Molecular Weight: 650.19 g/mol
• Exact Mass: 649.30
• IUPAC Name: [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
• SMILES: Cl.O=C(c1cc(N2CCNCC2)cc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
• InChI: InChI=1S/C33H42F3N5O3.ClH/c34-33(35,36)26-18-25(19-27(21-26)39-12-10-37-11-13-39)32(43)41-16-14-40(15-17-41)31(42)24-6-7-30(44-28-8-9-38-22-28)29(20-24)23-4-2-1-3-5-23;/h6-7,18-21,23,28,37-38H,1-5,8-17,22H2;1H/t28-;/m0./s1
• InChIKey: HQKZSQQBGWALCQ-JCOPYZAKSA-N
• XLogP: 4.92
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.19
LogP ≤ 5	4.92
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-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?

The IUPAC name of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride (CID 162446133) is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride.

What is the SMILES notation for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?

The canonical SMILES for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1cc(N2CCNCC2)cc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1.

What is the InChIKey of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?

The InChIKey is HQKZSQQBGWALCQ-JCOPYZAKSA-N. The full InChI is InChI=1S/C33H42F3N5O3.ClH/c34-33(35,36)26-18-25(19-27(21-26)39-12-10-37-11-13-39)32(43)41-16-14-40(15-17-41)31(42)24-6-7-30(44-28-8-9-38-22-28)29(20-24)23-4-2-1-3-5-23;/h6-7,18-21,23,28,37-38H,1-5,8-17,22H2;1H/t28-;/m0./s1.

What are the key properties of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?

[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 650.19 g/mol, XLogP of 4.92, 6 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-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 162446133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).