2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide

C31H34F6N4O2 — CID 134465373

IUPAC2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C31H34F6N4O2/c1-21(2)39-28(42)17-27-20-40(15-16-41(27)19-23-11-13-38-14-12-23)18-22-3-5-24(6-4-22)25-7-9-26(10-8-25)29(43,30(32,33)34)31(35,36)37/h3-14,21,27,43H,15-20H2,1-2H3,(H,39,42)
InChIKeyCULMLTKKVWFSPF-UHFFFAOYSA-N
MW608.63 g/mol
LogP5.66
Rot. Bonds9

About 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide

2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide (PubChem CID 134465373) has the molecular formula C31H34F6N4O2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide
PubChem CID134465373
Molecular FormulaC31H34F6N4O2
Molecular Weight608.63 g/mol
Exact Mass608.26
IUPAC Name2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C31H34F6N4O2/c1-21(2)39-28(42)17-27-20-40(15-16-41(27)19-23-11-13-38-14-12-23)18-22-3-5-24(6-4-22)25-7-9-26(10-8-25)29(43,30(32,33)34)31(35,36)37/h3-14,21,27,43H,15-20H2,1-2H3,(H,39,42)
InChIKeyCULMLTKKVWFSPF-UHFFFAOYSA-N
XLogP5.66
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide (CID 134465373) is 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is CULMLTKKVWFSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N4O2/c1-21(2)39-28(42)17-27-20-40(15-16-41(27)19-23-11-13-38-14-12-23)18-22-3-5-24(6-4-22)25-7-9-26(10-8-25)29(43,30(32,33)34)31(35,36)37/h3-14,21,27,43H,15-20H2,1-2H3,(H,39,42).
What are the key properties of 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide?
2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 608.63 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 134465373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).