2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

C31H34F6N4O3 — CID 134465383

IUPAC2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCc1cc(CN2CCN(Cc3ccncc3)CC2CC(=O)OCCN)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H34F6N4O3/c1-21-16-23(2-7-27(21)24-3-5-25(6-4-24)29(43,30(32,33)34)31(35,36)37)19-41-14-13-40(18-22-8-11-39-12-9-22)20-26(41)17-28(42)44-15-10-38/h2-9,11-12,16,26,43H,10,13-15,17-20,38H2,1H3
InChIKeyYBSNVKXXPRFHLT-UHFFFAOYSA-N
MW624.63 g/mol
LogP4.95
Rot. Bonds10

About 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (PubChem CID 134465383) has the molecular formula C31H34F6N4O3 and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
PubChem CID134465383
Molecular FormulaC31H34F6N4O3
Molecular Weight624.63 g/mol
Exact Mass624.25
IUPAC Name2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCc1cc(CN2CCN(Cc3ccncc3)CC2CC(=O)OCCN)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H34F6N4O3/c1-21-16-23(2-7-27(21)24-3-5-25(6-4-24)29(43,30(32,33)34)31(35,36)37)19-41-14-13-40(18-22-8-11-39-12-9-22)20-26(41)17-28(42)44-15-10-38/h2-9,11-12,16,26,43H,10,13-15,17-20,38H2,1H3
InChIKeyYBSNVKXXPRFHLT-UHFFFAOYSA-N
XLogP4.95
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The IUPAC name of 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (CID 134465383) is 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.
What is the SMILES notation for 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The canonical SMILES for 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is Cc1cc(CN2CCN(Cc3ccncc3)CC2CC(=O)OCCN)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The InChIKey is YBSNVKXXPRFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N4O3/c1-21-16-23(2-7-27(21)24-3-5-25(6-4-24)29(43,30(32,33)34)31(35,36)37)19-41-14-13-40(18-22-8-11-39-12-9-22)20-26(41)17-28(42)44-15-10-38/h2-9,11-12,16,26,43H,10,13-15,17-20,38H2,1H3.
What are the key properties of 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 624.63 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 134465383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).