[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone

C28H26ClF6N3O2 — CID 87825034

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone (PubChem CID 87825034) has the molecular formula C28H26ClF6N3O2 and a molecular weight of 585.98 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone
• PubChem CID: 87825034
• Molecular Formula: C28H26ClF6N3O2
• Molecular Weight: 585.98 g/mol
• Exact Mass: 585.16
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCCc2cccnc2)C[C@H]1Cc1ccc(Cl)c(O)c1
• InChI: InChI=1S/C28H26ClF6N3O2/c29-24-6-5-19(12-25(24)39)11-23-17-37(8-2-4-18-3-1-7-36-16-18)9-10-38(23)26(40)20-13-21(27(30,31)32)15-22(14-20)28(33,34)35/h1,3,5-7,12-16,23,39H,2,4,8-11,17H2/t23-/m1/s1
• InChIKey: VTOBCYOJXILMGD-HSZRJFAPSA-N
• XLogP: 6.48
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.98
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone (CID 87825034) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCCc2cccnc2)C[C@H]1Cc1ccc(Cl)c(O)c1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?

The InChIKey is VTOBCYOJXILMGD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H26ClF6N3O2/c29-24-6-5-19(12-25(24)39)11-23-17-37(8-2-4-18-3-1-7-36-16-18)9-10-38(23)26(40)20-13-21(27(30,31)32)15-22(14-20)28(33,34)35/h1,3,5-7,12-16,23,39H,2,4,8-11,17H2/t23-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone has a molecular weight of 585.98 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87825034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).