1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C22H24F9N3O3 — CID 155549832

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2C[C@H]3CC[C@@H](C2)O3)CC1
InChIInChI=1S/C22H24F9N3O3/c23-20(24,25)14-2-1-13(17(9-14)34-11-15-3-4-16(12-34)36-15)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1-2,9,15-16,18H,3-8,10-12H2/t15-,16+
InChIKeyBWGKLNZDMAUPGD-IYBDPMFKSA-N
MW549.43 g/mol
LogP4.82
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 155549832) has the molecular formula C22H24F9N3O3 and a molecular weight of 549.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID155549832
Molecular FormulaC22H24F9N3O3
Molecular Weight549.43 g/mol
Exact Mass549.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2C[C@H]3CC[C@@H](C2)O3)CC1
InChIInChI=1S/C22H24F9N3O3/c23-20(24,25)14-2-1-13(17(9-14)34-11-15-3-4-16(12-34)36-15)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1-2,9,15-16,18H,3-8,10-12H2/t15-,16+
InChIKeyBWGKLNZDMAUPGD-IYBDPMFKSA-N
XLogP4.82
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)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-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 155549832) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2C[C@H]3CC[C@@H](C2)O3)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is BWGKLNZDMAUPGD-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H24F9N3O3/c23-20(24,25)14-2-1-13(17(9-14)34-11-15-3-4-16(12-34)36-15)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1-2,9,15-16,18H,3-8,10-12H2/t15-,16+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 549.43 g/mol, XLogP of 4.82, 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-[[2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155549832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).