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

C30H31F6N3O3 — CID 134465423

IUPACethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F6N3O3/c1-2-42-27(40)17-26-20-38(18-22-11-13-37-14-12-22)15-16-39(26)19-21-3-5-23(6-4-21)24-7-9-25(10-8-24)28(41,29(31,32)33)30(34,35)36/h3-14,26,41H,2,15-20H2,1H3
InChIKeyVYUNETVSAUMULR-UHFFFAOYSA-N
MW595.58 g/mol
LogP5.70
Rot. Bonds9

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

ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (PubChem CID 134465423) has the molecular formula C30H31F6N3O3 and a molecular weight of 595.58 g/mol. Its IUPAC name is ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
PubChem CID134465423
Molecular FormulaC30H31F6N3O3
Molecular Weight595.58 g/mol
Exact Mass595.23
IUPAC Nameethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F6N3O3/c1-2-42-27(40)17-26-20-38(18-22-11-13-37-14-12-22)15-16-39(26)19-21-3-5-23(6-4-21)24-7-9-25(10-8-24)28(41,29(31,32)33)30(34,35)36/h3-14,26,41H,2,15-20H2,1H3
InChIKeyVYUNETVSAUMULR-UHFFFAOYSA-N
XLogP5.70
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (CID 134465423) is ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is CCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The InChIKey is VYUNETVSAUMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O3/c1-2-42-27(40)17-26-20-38(18-22-11-13-37-14-12-22)15-16-39(26)19-21-3-5-23(6-4-21)24-7-9-25(10-8-24)28(41,29(31,32)33)30(34,35)36/h3-14,26,41H,2,15-20H2,1H3.
What are the key properties of ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 595.58 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 134465423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).