2-hydroxyethyl 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]acetate

C30H31F6N3O4 — CID 134465474

IUPAC2-hydroxyethyl 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]acetate
SMILESO=C(CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1)OCCO
InChIInChI=1S/C30H31F6N3O4/c31-29(32,33)28(42,30(34,35)36)25-7-5-24(6-8-25)23-3-1-21(2-4-23)18-38-13-14-39(19-22-9-11-37-12-10-22)26(20-38)17-27(41)43-16-15-40/h1-12,26,40,42H,13-20H2
InChIKeyGMMCBLNWKJCYAC-UHFFFAOYSA-N
MW611.58 g/mol
LogP4.67
Rot. Bonds10

About 2-hydroxyethyl 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]acetate

2-hydroxyethyl 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]acetate (PubChem CID 134465474) has the molecular formula C30H31F6N3O4 and a molecular weight of 611.58 g/mol. Its IUPAC name is 2-hydroxyethyl 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]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 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]acetate
PubChem CID134465474
Molecular FormulaC30H31F6N3O4
Molecular Weight611.58 g/mol
Exact Mass611.22
IUPAC Name2-hydroxyethyl 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]acetate
SMILESO=C(CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1)OCCO
InChIInChI=1S/C30H31F6N3O4/c31-29(32,33)28(42,30(34,35)36)25-7-5-24(6-8-25)23-3-1-21(2-4-23)18-38-13-14-39(19-22-9-11-37-12-10-22)26(20-38)17-27(41)43-16-15-40/h1-12,26,40,42H,13-20H2
InChIKeyGMMCBLNWKJCYAC-UHFFFAOYSA-N
XLogP4.67
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-hydroxyethyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 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]acetate?
The IUPAC name of 2-hydroxyethyl 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]acetate (CID 134465474) is 2-hydroxyethyl 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]acetate.
What is the SMILES notation for 2-hydroxyethyl 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]acetate?
The canonical SMILES for 2-hydroxyethyl 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]acetate is O=C(CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1)OCCO.
What is the InChIKey of 2-hydroxyethyl 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]acetate?
The InChIKey is GMMCBLNWKJCYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O4/c31-29(32,33)28(42,30(34,35)36)25-7-5-24(6-8-25)23-3-1-21(2-4-23)18-38-13-14-39(19-22-9-11-37-12-10-22)26(20-38)17-27(41)43-16-15-40/h1-12,26,40,42H,13-20H2.
What are the key properties of 2-hydroxyethyl 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]acetate?
2-hydroxyethyl 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]acetate has a molecular weight of 611.58 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 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]acetate is sourced from PubChem (CID 134465474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).