1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate

C21H24ClF6N3O3 — CID 122530045

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1
InChIInChI=1S/C21H24ClF6N3O3/c22-14-2-1-13(17(9-14)31-11-15-3-4-16(12-31)33-15)10-29-5-7-30(8-6-29)19(32)34-18(20(23,24)25)21(26,27)28/h1-2,9,15-16,18H,3-8,10-12H2
InChIKeyCXSFVTMRWPSLGO-UHFFFAOYSA-N
MW515.88 g/mol
LogP4.45
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122530045) has the molecular formula C21H24ClF6N3O3 and a molecular weight of 515.88 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID122530045
Molecular FormulaC21H24ClF6N3O3
Molecular Weight515.88 g/mol
Exact Mass515.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1
InChIInChI=1S/C21H24ClF6N3O3/c22-14-2-1-13(17(9-14)31-11-15-3-4-16(12-31)33-15)10-29-5-7-30(8-6-29)19(32)34-18(20(23,24)25)21(26,27)28/h1-2,9,15-16,18H,3-8,10-12H2
InChIKeyCXSFVTMRWPSLGO-UHFFFAOYSA-N
XLogP4.45
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.88
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate (CID 122530045) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is CXSFVTMRWPSLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF6N3O3/c22-14-2-1-13(17(9-14)31-11-15-3-4-16(12-31)33-15)10-29-5-7-30(8-6-29)19(32)34-18(20(23,24)25)21(26,27)28/h1-2,9,15-16,18H,3-8,10-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 515.88 g/mol, XLogP of 4.45, 4 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-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122530045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).