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

C32H35F6N3O4 — CID 134465384

IUPAC2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESCCOCCOC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C32H35F6N3O4/c1-3-44-16-17-45-29(42)28-21-40(19-23-10-12-39-13-11-23)14-15-41(28)20-24-4-9-27(22(2)18-24)25-5-7-26(8-6-25)30(43,31(33,34)35)32(36,37)38/h4-13,18,28,43H,3,14-17,19-21H2,1-2H3
InChIKeyPDVPKYHHZFGADC-UHFFFAOYSA-N
MW639.64 g/mol
LogP5.64
Rot. Bonds11

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

2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate (PubChem CID 134465384) has the molecular formula C32H35F6N3O4 and a molecular weight of 639.64 g/mol. Its IUPAC name is 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate
PubChem CID134465384
Molecular FormulaC32H35F6N3O4
Molecular Weight639.64 g/mol
Exact Mass639.25
IUPAC Name2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESCCOCCOC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C32H35F6N3O4/c1-3-44-16-17-45-29(42)28-21-40(19-23-10-12-39-13-11-23)14-15-41(28)20-24-4-9-27(22(2)18-24)25-5-7-26(8-6-25)30(43,31(33,34)35)32(36,37)38/h4-13,18,28,43H,3,14-17,19-21H2,1-2H3
InChIKeyPDVPKYHHZFGADC-UHFFFAOYSA-N
XLogP5.64
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate (CID 134465384) is 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate is CCOCCOC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The InChIKey is PDVPKYHHZFGADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6N3O4/c1-3-44-16-17-45-29(42)28-21-40(19-23-10-12-39-13-11-23)14-15-41(28)20-24-4-9-27(22(2)18-24)25-5-7-26(8-6-25)30(43,31(33,34)35)32(36,37)38/h4-13,18,28,43H,3,14-17,19-21H2,1-2H3.
What are the key properties of 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate has a molecular weight of 639.64 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 134465384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).