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

C26H24Cl2F7N3O2 — CID 21077109

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1Cc1ccc(F)c(O)c1
InChIInChI=1S/C26H22F7N3O2.2ClH/c27-22-4-3-16(9-23(22)37)8-21-15-35(14-17-2-1-5-34-13-17)6-7-36(21)24(38)18-10-19(25(28,29)30)12-20(11-18)26(31,32)33;;/h1-5,9-13,21,37H,6-8,14-15H2;2*1H
InChIKeyVSPQVLWINQAUJH-UHFFFAOYSA-N
MW614.39 g/mol
LogP6.38
Rot. Bonds5

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 21077109) has the molecular formula C26H24Cl2F7N3O2 and a molecular weight of 614.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID21077109
Molecular FormulaC26H24Cl2F7N3O2
Molecular Weight614.39 g/mol
Exact Mass613.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1Cc1ccc(F)c(O)c1
InChIInChI=1S/C26H22F7N3O2.2ClH/c27-22-4-3-16(9-23(22)37)8-21-15-35(14-17-2-1-5-34-13-17)6-7-36(21)24(38)18-10-19(25(28,29)30)12-20(11-18)26(31,32)33;;/h1-5,9-13,21,37H,6-8,14-15H2;2*1H
InChIKeyVSPQVLWINQAUJH-UHFFFAOYSA-N
XLogP6.38
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.39
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 21077109) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1Cc1ccc(F)c(O)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is VSPQVLWINQAUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N3O2.2ClH/c27-22-4-3-16(9-23(22)37)8-21-15-35(14-17-2-1-5-34-13-17)6-7-36(21)24(38)18-10-19(25(28,29)30)12-20(11-18)26(31,32)33;;/h1-5,9-13,21,37H,6-8,14-15H2;2*1H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 614.39 g/mol, XLogP of 6.38, 5 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-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 21077109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).