[(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

C25H27F3N4O5 — CID 44609953

IUPAC[(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCOc1cc(C2CCN(C(=O)[C@@H](OC(C)=O)c3ccccc3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C25H27F3N4O5/c1-14(33)37-21(16-6-4-3-5-7-16)23(35)32-10-8-15(9-11-32)17-13-20(36-2)18(22(34)31-24(29)30)12-19(17)25(26,27)28/h3-7,12-13,15,21H,8-11H2,1-2H3,(H4,29,30,31,34)/t21-/m0/s1
InChIKeyRGXSMRIEGGESHY-NRFANRHFSA-N
MW520.51 g/mol
LogP3.14
Rot. Bonds6

About [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 44609953) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID44609953
Molecular FormulaC25H27F3N4O5
Molecular Weight520.51 g/mol
Exact Mass520.19
IUPAC Name[(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCOc1cc(C2CCN(C(=O)[C@@H](OC(C)=O)c3ccccc3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C25H27F3N4O5/c1-14(33)37-21(16-6-4-3-5-7-16)23(35)32-10-8-15(9-11-32)17-13-20(36-2)18(22(34)31-24(29)30)12-19(17)25(26,27)28/h3-7,12-13,15,21H,8-11H2,1-2H3,(H4,29,30,31,34)/t21-/m0/s1
InChIKeyRGXSMRIEGGESHY-NRFANRHFSA-N
XLogP3.14
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 58269641
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine
CID 90767075
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 2930820
[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 7272419
(2S)-1-[4-(2,4-dihydroxyphenyl)piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 46215195

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 44609953) is [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is COc1cc(C2CCN(C(=O)[C@@H](OC(C)=O)c3ccccc3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is RGXSMRIEGGESHY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F3N4O5/c1-14(33)37-21(16-6-4-3-5-7-16)23(35)32-10-8-15(9-11-32)17-13-20(36-2)18(22(34)31-24(29)30)12-19(17)25(26,27)28/h3-7,12-13,15,21H,8-11H2,1-2H3,(H4,29,30,31,34)/t21-/m0/s1.
What are the key properties of [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 520.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[4-(diaminomethylidenecarbamoyl)-5-methoxy-2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 44609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).