1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol

C25H24F6N4O — CID 89215704

IUPAC1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)nc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H24F6N4O/c26-24(27,28)23(36,25(29,30)31)21-5-6-22(33-15-21)20-3-1-18(2-4-20)16-34-11-13-35(14-12-34)17-19-7-9-32-10-8-19/h1-10,15,36H,11-14,16-17H2
InChIKeyBCEXXBXBJRSWLU-UHFFFAOYSA-N
MW510.48 g/mol
LogP4.77
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol (PubChem CID 89215704) has the molecular formula C25H24F6N4O and a molecular weight of 510.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol
PubChem CID89215704
Molecular FormulaC25H24F6N4O
Molecular Weight510.48 g/mol
Exact Mass510.19
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)nc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H24F6N4O/c26-24(27,28)23(36,25(29,30)31)21-5-6-22(33-15-21)20-3-1-18(2-4-20)16-34-11-13-35(14-12-34)17-19-7-9-32-10-8-19/h1-10,15,36H,11-14,16-17H2
InChIKeyBCEXXBXBJRSWLU-UHFFFAOYSA-N
XLogP4.77
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol (CID 89215704) is 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)nc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol?
The InChIKey is BCEXXBXBJRSWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O/c26-24(27,28)23(36,25(29,30)31)21-5-6-22(33-15-21)20-3-1-18(2-4-20)16-34-11-13-35(14-12-34)17-19-7-9-32-10-8-19/h1-10,15,36H,11-14,16-17H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol has a molecular weight of 510.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[6-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 89215704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).