[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

C27H34F3N5O3 — CID 118542869

IUPAC[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
SMILESCC1CNC(=O)N(CC2CCN(Cc3ccccc3)CC2)C1c1cccc(C(N)=[NH2+])c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H33N5O.C2HF3O2/c1-18-15-28-25(31)30(23(18)21-8-5-9-22(14-21)24(26)27)17-20-10-12-29(13-11-20)16-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,14,18,20,23H,10-13,15-17H2,1H3,(H3,26,27)(H,28,31);(H,6,7)
InChIKeyVXAYAKUHHLFFNN-UHFFFAOYSA-N
MW533.60 g/mol
LogP1.06
Rot. Bonds6

About [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 118542869) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
PubChem CID118542869
Molecular FormulaC27H34F3N5O3
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC Name[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
SMILESCC1CNC(=O)N(CC2CCN(Cc3ccccc3)CC2)C1c1cccc(C(N)=[NH2+])c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H33N5O.C2HF3O2/c1-18-15-28-25(31)30(23(18)21-8-5-9-22(14-21)24(26)27)17-20-10-12-29(13-11-20)16-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,14,18,20,23H,10-13,15-17H2,1H3,(H3,26,27)(H,28,31);(H,6,7)
InChIKeyVXAYAKUHHLFFNN-UHFFFAOYSA-N
XLogP1.06
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 118542849
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
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N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride
CID 18386676
N-benzyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzamide
CID 14553502
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 124514796
3-(1-benzylpiperidin-4-yl)-2,2-diphenylpropanamide
CID 19970196
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (CID 118542869) is [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is CC1CNC(=O)N(CC2CCN(Cc3ccccc3)CC2)C1c1cccc(C(N)=[NH2+])c1.O=C([O-])C(F)(F)F.
What is the InChIKey of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
The InChIKey is VXAYAKUHHLFFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.C2HF3O2/c1-18-15-28-25(31)30(23(18)21-8-5-9-22(14-21)24(26)27)17-20-10-12-29(13-11-20)16-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,14,18,20,23H,10-13,15-17H2,1H3,(H3,26,27)(H,28,31);(H,6,7).
What are the key properties of [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?
[amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 533.60 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methyl-2-oxo-1,3-diazinan-4-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118542869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).