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

C29H31F6N3O2 — CID 53239824

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C29H31F6N3O2/c1-20(2)40-26-17-24(27(39,28(30,31)32)29(33,34)35)7-8-25(26)23-5-3-21(4-6-23)18-37-13-15-38(16-14-37)19-22-9-11-36-12-10-22/h3-12,17,20,39H,13-16,18-19H2,1-2H3
InChIKeyOBWXFIWBJYQKSE-UHFFFAOYSA-N
MW567.57 g/mol
LogP6.17
Rot. Bonds8

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

1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 53239824) has the molecular formula C29H31F6N3O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[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-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID53239824
Molecular FormulaC29H31F6N3O2
Molecular Weight567.57 g/mol
Exact Mass567.23
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C29H31F6N3O2/c1-20(2)40-26-17-24(27(39,28(30,31)32)29(33,34)35)7-8-25(26)23-5-3-21(4-6-23)18-37-13-15-38(16-14-37)19-22-9-11-36-12-10-22/h3-12,17,20,39H,13-16,18-19H2,1-2H3
InChIKeyOBWXFIWBJYQKSE-UHFFFAOYSA-N
XLogP6.17
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[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-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 53239824) is 1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[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-[3-propan-2-yloxy-4-[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-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is CC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is OBWXFIWBJYQKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O2/c1-20(2)40-26-17-24(27(39,28(30,31)32)29(33,34)35)7-8-25(26)23-5-3-21(4-6-23)18-37-13-15-38(16-14-37)19-22-9-11-36-12-10-22/h3-12,17,20,39H,13-16,18-19H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 567.57 g/mol, XLogP of 6.17, 8 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-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 53239824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).