[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate

C33H48F3N3O4 — CID 134144324

IUPAC[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)[N+](C)(C)C)C(=O)N1CCC2(C=Cc3ccccc32)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H47N3O2.C2HF3O2/c1-6-23(2)28(32-29(35)27(34(3,4)5)22-24-12-8-7-9-13-24)30(36)33-20-18-31(19-21-33)17-16-25-14-10-11-15-26(25)31;3-2(4,5)1(6)7/h10-11,14-17,23-24,27-28H,6-9,12-13,18-22H2,1-5H3;(H,6,7)/t23-,27-,28-;/m0./s1
InChIKeyTVBNGYVTQBIHDX-VJULTYATSA-N
MW607.76 g/mol
LogP4.45
Rot. Bonds8

About [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate

[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 134144324) has the molecular formula C33H48F3N3O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID134144324
Molecular FormulaC33H48F3N3O4
Molecular Weight607.76 g/mol
Exact Mass607.36
IUPAC Name[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)[N+](C)(C)C)C(=O)N1CCC2(C=Cc3ccccc32)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H47N3O2.C2HF3O2/c1-6-23(2)28(32-29(35)27(34(3,4)5)22-24-12-8-7-9-13-24)30(36)33-20-18-31(19-21-33)17-16-25-14-10-11-15-26(25)31;3-2(4,5)1(6)7/h10-11,14-17,23-24,27-28H,6-9,12-13,18-22H2,1-5H3;(H,6,7)/t23-,27-,28-;/m0./s1
InChIKeyTVBNGYVTQBIHDX-VJULTYATSA-N
XLogP4.45
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate (CID 134144324) is [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)[N+](C)(C)C)C(=O)N1CCC2(C=Cc3ccccc32)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is TVBNGYVTQBIHDX-VJULTYATSA-N. The full InChI is InChI=1S/C31H47N3O2.C2HF3O2/c1-6-23(2)28(32-29(35)27(34(3,4)5)22-24-12-8-7-9-13-24)30(36)33-20-18-31(19-21-33)17-16-25-14-10-11-15-26(25)31;3-2(4,5)1(6)7/h10-11,14-17,23-24,27-28H,6-9,12-13,18-22H2,1-5H3;(H,6,7)/t23-,27-,28-;/m0./s1.
What are the key properties of [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate?
[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 607.76 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 134144324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).