1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

C20H22F9N3O3 — CID 71657618

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCCC3)cc2OC(F)(F)F)CC1
InChIInChI=1S/C20H22F9N3O3/c21-18(22,23)16(19(24,25)26)34-17(33)32-9-7-30(8-10-32)12-13-3-4-14(31-5-1-2-6-31)11-15(13)35-20(27,28)29/h3-4,11,16H,1-2,5-10,12H2
InChIKeyHXUBWBFWGIAHRS-UHFFFAOYSA-N
MW523.40 g/mol
LogP4.93
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 71657618) has the molecular formula C20H22F9N3O3 and a molecular weight of 523.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID71657618
Molecular FormulaC20H22F9N3O3
Molecular Weight523.40 g/mol
Exact Mass523.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCCC3)cc2OC(F)(F)F)CC1
InChIInChI=1S/C20H22F9N3O3/c21-18(22,23)16(19(24,25)26)34-17(33)32-9-7-30(8-10-32)12-13-3-4-14(31-5-1-2-6-31)11-15(13)35-20(27,28)29/h3-4,11,16H,1-2,5-10,12H2
InChIKeyHXUBWBFWGIAHRS-UHFFFAOYSA-N
XLogP4.93
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 71657618) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCCC3)cc2OC(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HXUBWBFWGIAHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F9N3O3/c21-18(22,23)16(19(24,25)26)34-17(33)32-9-7-30(8-10-32)12-13-3-4-14(31-5-1-2-6-31)11-15(13)35-20(27,28)29/h3-4,11,16H,1-2,5-10,12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 523.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-pyrrolidin-1-yl-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71657618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).