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

C27H27F6N3O2 — CID 71470634

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCOc1cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1CN1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C27H27F6N3O2/c1-38-24-16-21(20-4-6-23(7-5-20)25(37,26(28,29)30)27(31,32)33)2-3-22(24)18-36-14-12-35(13-15-36)17-19-8-10-34-11-9-19/h2-11,16,37H,12-15,17-18H2,1H3
InChIKeyBSUSTUNQJHDXQH-UHFFFAOYSA-N
MW539.52 g/mol
LogP5.39
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 71470634) has the molecular formula C27H27F6N3O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID71470634
Molecular FormulaC27H27F6N3O2
Molecular Weight539.52 g/mol
Exact Mass539.20
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCOc1cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1CN1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C27H27F6N3O2/c1-38-24-16-21(20-4-6-23(7-5-20)25(37,26(28,29)30)27(31,32)33)2-3-22(24)18-36-14-12-35(13-15-36)17-19-8-10-34-11-9-19/h2-11,16,37H,12-15,17-18H2,1H3
InChIKeyBSUSTUNQJHDXQH-UHFFFAOYSA-N
XLogP5.39
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 55.39
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-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 71470634) is 1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is COc1cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1CN1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is BSUSTUNQJHDXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O2/c1-38-24-16-21(20-4-6-23(7-5-20)25(37,26(28,29)30)27(31,32)33)2-3-22(24)18-36-14-12-35(13-15-36)17-19-8-10-34-11-9-19/h2-11,16,37H,12-15,17-18H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 539.52 g/mol, XLogP of 5.39, 7 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-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 71470634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).