2-ethoxyethyl 2-[(2S)-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

C32H35F6N3O4 — CID 134465490

IUPAC2-ethoxyethyl 2-[(2S)-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
SMILESCCOCCOC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C32H35F6N3O4/c1-2-44-17-18-45-29(42)19-28-22-40(15-16-41(28)21-24-11-13-39-14-12-24)20-23-3-5-25(6-4-23)26-7-9-27(10-8-26)30(43,31(33,34)35)32(36,37)38/h3-14,28,43H,2,15-22H2,1H3/t28-/m0/s1
InChIKeyCAZOGATWSXIPNB-NDEPHWFRSA-N
MW639.64 g/mol
LogP5.72
Rot. Bonds12

About 2-ethoxyethyl 2-[(2S)-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-ethoxyethyl 2-[(2S)-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 134465490) has the molecular formula C32H35F6N3O4 and a molecular weight of 639.64 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[(2S)-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-ethoxyethyl 2-[(2S)-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 CID134465490
Molecular FormulaC32H35F6N3O4
Molecular Weight639.64 g/mol
Exact Mass639.25
IUPAC Name2-ethoxyethyl 2-[(2S)-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
SMILESCCOCCOC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C32H35F6N3O4/c1-2-44-17-18-45-29(42)19-28-22-40(15-16-41(28)21-24-11-13-39-14-12-24)20-23-3-5-25(6-4-23)26-7-9-27(10-8-26)30(43,31(33,34)35)32(36,37)38/h3-14,28,43H,2,15-22H2,1H3/t28-/m0/s1
InChIKeyCAZOGATWSXIPNB-NDEPHWFRSA-N
XLogP5.72
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethoxyethyl 2-[(2S)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[(2S)-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-ethoxyethyl 2-[(2S)-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 134465490) is 2-ethoxyethyl 2-[(2S)-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-ethoxyethyl 2-[(2S)-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-ethoxyethyl 2-[(2S)-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 CCOCCOC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of 2-ethoxyethyl 2-[(2S)-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 CAZOGATWSXIPNB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35F6N3O4/c1-2-44-17-18-45-29(42)19-28-22-40(15-16-41(28)21-24-11-13-39-14-12-24)20-23-3-5-25(6-4-23)26-7-9-27(10-8-26)30(43,31(33,34)35)32(36,37)38/h3-14,28,43H,2,15-22H2,1H3/t28-/m0/s1.
What are the key properties of 2-ethoxyethyl 2-[(2S)-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-ethoxyethyl 2-[(2S)-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 639.64 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[(2S)-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 134465490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).