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

C28H28Cl2F7N3O2 — CID 21077107

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 21077107) has the molecular formula C28H28Cl2F7N3O2 and a molecular weight of 642.44 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 21077107
• Molecular Formula: C28H28Cl2F7N3O2
• Molecular Weight: 642.44 g/mol
• Exact Mass: 641.14
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCCc2cccnc2)CC1Cc1ccc(F)c(O)c1
• InChI: InChI=1S/C28H26F7N3O2.2ClH/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;2*1H
• InChIKey: NLGMXZGAIXMOKT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.44
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride (CID 21077107) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCCc2cccnc2)CC1Cc1ccc(F)c(O)c1.

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

The InChIKey is NLGMXZGAIXMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F7N3O2.2ClH/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;2*1H.

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 642.44 g/mol, XLogP of 6.81, 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]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 21077107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).