2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate

C29H30F6N4O3 — CID 134465461

IUPAC2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESNCCOC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30F6N4O3/c30-28(31,32)27(41,29(33,34)35)24-7-5-23(6-8-24)22-3-1-20(2-4-22)18-39-15-14-38(17-21-9-12-37-13-10-21)19-25(39)26(40)42-16-11-36/h1-10,12-13,25,41H,11,14-19,36H2
InChIKeyZQCYRMYSKVIZMV-UHFFFAOYSA-N
MW596.57 g/mol
LogP4.25
Rot. Bonds9

About 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate

2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate (PubChem CID 134465461) has the molecular formula C29H30F6N4O3 and a molecular weight of 596.57 g/mol. Its IUPAC name is 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate
PubChem CID134465461
Molecular FormulaC29H30F6N4O3
Molecular Weight596.57 g/mol
Exact Mass596.22
IUPAC Name2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESNCCOC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30F6N4O3/c30-28(31,32)27(41,29(33,34)35)24-7-5-23(6-8-24)22-3-1-20(2-4-22)18-39-15-14-38(17-21-9-12-37-13-10-21)19-25(39)26(40)42-16-11-36/h1-10,12-13,25,41H,11,14-19,36H2
InChIKeyZQCYRMYSKVIZMV-UHFFFAOYSA-N
XLogP4.25
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate (CID 134465461) is 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate is NCCOC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The InChIKey is ZQCYRMYSKVIZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O3/c30-28(31,32)27(41,29(33,34)35)24-7-5-23(6-8-24)22-3-1-20(2-4-22)18-39-15-14-38(17-21-9-12-37-13-10-21)19-25(39)26(40)42-16-11-36/h1-10,12-13,25,41H,11,14-19,36H2.
What are the key properties of 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate has a molecular weight of 596.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 134465461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).