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

C22H24F9N3O3 — CID 122530084

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(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)c(N3CC4CCC(C3)O4)c2)CC1
InChIInChI=1S/C22H24F9N3O3/c23-20(24,25)16-4-1-13(9-17(16)34-11-14-2-3-15(12-34)36-14)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1,4,9,14-15,18H,2-3,5-8,10-12H2
InChIKeyFGLGZCUIBHVCQG-UHFFFAOYSA-N
MW549.43 g/mol
LogP4.82
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(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-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122530084) 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-[[3-(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-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID122530084
Molecular FormulaC22H24F9N3O3
Molecular Weight549.43 g/mol
Exact Mass549.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(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)c(N3CC4CCC(C3)O4)c2)CC1
InChIInChI=1S/C22H24F9N3O3/c23-20(24,25)16-4-1-13(9-17(16)34-11-14-2-3-15(12-34)36-14)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1,4,9,14-15,18H,2-3,5-8,10-12H2
InChIKeyFGLGZCUIBHVCQG-UHFFFAOYSA-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-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122530036
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid
CID 158324640
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid
CID 154825666
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657501
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 130455532
1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 157258141
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 130455557
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 159322921

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(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-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 122530084) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(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-[[3-(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-[[3-(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)c(N3CC4CCC(C3)O4)c2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FGLGZCUIBHVCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F9N3O3/c23-20(24,25)16-4-1-13(9-17(16)34-11-14-2-3-15(12-34)36-14)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1,4,9,14-15,18H,2-3,5-8,10-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(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-[[3-(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-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122530084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).